Re: [gmx-users] .top file for a mixed solvent

2013-11-04 Thread Justin Lemkul
On 11/4/13 5:25 PM, Ehsan Sadeghi wrote: Hi gmx users, I want to simulate ionomer is mixed solution of water and ethanol using gromos force field. I tired to follow the steps suggested on gromacs website, which are: 1- Determine the number of co-solvent molecules necessary, given the box

[gmx-users] .top file for a mixed solvent

2013-11-04 Thread Ehsan Sadeghi
Hi gmx users, I want to simulate ionomer is mixed solution of water and ethanol using gromos force field. I tired to follow the steps suggested on gromacs website, which are: 1- Determine the number of co-solvent molecules necessary, given the box dimensions of your system. 2- Generate a

Re: [gmx-users] TOP file question

2013-03-29 Thread Peter Eastman
Ok, thanks. Peter On Mar 29, 2013, at 10:22 AM, Justin Lemkul wrote: > On Fri, Mar 29, 2013 at 1:16 PM, Peter Eastman wrote: > >>> Which version of the manual are you using? I recall the discussion on >> [pairs_nb] being absent in an older version, but manual section 5.3.4 in >> version 4.6.

Re: [gmx-users] TOP file question

2013-03-29 Thread Justin Lemkul
On Fri, Mar 29, 2013 at 1:16 PM, Peter Eastman wrote: > > Which version of the manual are you using? I recall the discussion on > [pairs_nb] being absent in an older version, but manual section 5.3.4 in > version 4.6.1 has lots of discussion on [pairs_nb]. > > I was looking at the 4.5.3 manual.

Re: [gmx-users] TOP file question

2013-03-29 Thread Peter Eastman
> Which version of the manual are you using? I recall the discussion on > [pairs_nb] being absent in an older version, but manual section 5.3.4 in > version 4.6.1 has lots of discussion on [pairs_nb]. I was looking at the 4.5.3 manual. I just downloaded the 4.6.1 manual, and I see it now disc

Re: [gmx-users] TOP file question

2013-03-28 Thread Justin Lemkul
On 3/28/13 8:25 PM, Peter Eastman wrote: After further study of the documentation, I find myself getting more confused rather than less. I see that the [pairs] and [pairtypes] directives only specify LJ parameters, not Coulomb parameters. (There's a function type 2 for [pairs] that does inc

Re: [gmx-users] TOP file question

2013-03-28 Thread Justin Lemkul
On 3/28/13 7:14 PM, Peter Eastman wrote: 3. If gen-pairs is "yes", then generate parameters for all 1-2, 1-3, and 1-4 pairs for which we did not already find parameters in step 1 or 2 (regardless of whether or not a [pairs] line exists for a particular pair). Or rather, generate an [exclusi

Re: [gmx-users] TOP file question

2013-03-28 Thread Peter Eastman
After further study of the documentation, I find myself getting more confused rather than less. I see that the [pairs] and [pairtypes] directives only specify LJ parameters, not Coulomb parameters. (There's a function type 2 for [pairs] that does include charges, but the manual says that funct

Re: [gmx-users] TOP file question

2013-03-28 Thread Peter Eastman
> 3. If gen-pairs is "yes", then generate parameters for all 1-2, 1-3, and 1-4 > pairs for which we did not already find parameters in step 1 or 2 (regardless > of whether or not a [pairs] line exists for a particular pair). Or rather, generate an [exclusions] record for each 1-2 and 1-3, and a

Re: [gmx-users] TOP file question

2013-03-28 Thread Peter Eastman
Hi Justin, So if I understand you correctly, there are actually three different ways the parameters can be specified. In order of decreasing precedence: 1. If there's a [pairs] line and it includes parameters, use those parameters. 2. If there's a [pairs] line and it doesn't include parameters

Re: [gmx-users] TOP file question

2013-03-28 Thread Justin Lemkul
On 3/27/13 5:12 PM, Peter Eastman wrote: I'm implementing a TOP file reader, and I have a question about an ambiguity in the format. The [ pairs ] block lists atom pairs that should be handled specially (exclusions and 1-4 interactions). In addition, the gen-pairs flag can indicate that pa

[gmx-users] TOP file question

2013-03-27 Thread Peter Eastman
I'm implementing a TOP file reader, and I have a question about an ambiguity in the format. The [ pairs ] block lists atom pairs that should be handled specially (exclusions and 1-4 interactions). In addition, the gen-pairs flag can indicate that pairs are generated automatically. But all the

Re: [gmx-users] Top file modification

2013-03-21 Thread Justin Lemkul
On 3/21/13 6:30 AM, Shima Arasteh wrote: Dears, As I read in some other messages in mailing list, it is supposed to modify bonds, angles and dihedrals in top file to define a peptide bond for the last and first residues as well as other peptide bonds. I am wondering if it is necessary to def

Re: [gmx-users] Top file modification

2013-03-21 Thread Shima Arasteh
. Sincerely, Shima From: Justin Lemkul To: Shima Arasteh Cc: Discussion list for GROMACS users Sent: Tuesday, March 19, 2013 9:11 PM Subject: Re: [gmx-users] Top file modification On Tue, Mar 19, 2013 at 1:36 PM, Shima Arasteh wrote: Would you please let me

Re: [gmx-users] Top file modification

2013-03-19 Thread Justin Lemkul
On Tue, Mar 19, 2013 at 1:36 PM, Shima Arasteh wrote: > Would you please let me know if it is acceptable to add dihedrals and > angles and bonds? and not to add any pairs to the top? just deleting the > pairs which are added by pdb2gmx incorrectly to the terminus? > > > And I don't know that if I

Re: [gmx-users] Top file modification

2013-03-19 Thread Shima Arasteh
How would I be sure that I have added all modifications completely? Sincerely, Shima From: Justin Lemkul To: Shima Arasteh Sent: Tuesday, March 19, 2013 9:00 PM Subject: Re: [gmx-users] Top file modification On Tue, Mar 19, 2013 at 1:28 PM, Shima Arast

Re: [gmx-users] Top file modification

2013-03-19 Thread Shima Arasteh
: Shima Arasteh ; Discussion list for GROMACS users Sent: Tuesday, March 19, 2013 8:51 PM Subject: Re: [gmx-users] Top file modification On Tue, Mar 19, 2013 at 1:07 PM, Shima Arasteh wrote: > > Dear users, > >I modified my top file, because I didn't want some bonds. So I d

Re: [gmx-users] Top file modification

2013-03-19 Thread Justin Lemkul
On Tue, Mar 19, 2013 at 1:07 PM, Shima Arasteh wrote: > > > Dear users, > > I modified my top file, because I didn't want some bonds. So I deleted > them and changed charges on some atoms. > I want to go on with such a top file, however I am not sure that these > changes are implemented properly

[gmx-users] Top file modification

2013-03-19 Thread Shima Arasteh
 Dear users, I modified my top file, because I didn't want some bonds. So I deleted them and changed charges on some atoms. I want to go on with such a top file, however I am not sure that these changes are implemented properly or not. Would you please let me know if what I did is right or n

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-19 Thread francesco oteri
If it works then you are right :) 2013/3/19 shahid nayeem > I did it. Simply I changed the name of Cys which forms interchain > dsiulfide bond to CYS2 in the separated pdb file and I used G43a1 > forcefeild to run pdb2gmx. This gives a topology with same number of > atom which is present in .xt

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-19 Thread shahid nayeem
I did it. Simply I changed the name of Cys which forms interchain dsiulfide bond to CYS2 in the separated pdb file and I used G43a1 forcefeild to run pdb2gmx. This gives a topology with same number of atom which is present in .xtc file. CYS2 is present .rtp file of G43a1 forcefeild probably to form

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-19 Thread francesco oteri
Could you simply edit the file and removing the atom from [atoms] section ? grompp wil complain regarding the line containing interactions. But also these few lines can be removed. Otherwise, vmd has the TopoTools that write the .top topology of the loaded pdb. Unfortunately, this topologyes are no

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-19 Thread shahid nayeem
Thanks Francesco. But my problem is exactly opposite. I do have a .top file containing both chain linked by disulfide bridge. I ran the simulation. Now I have extracted .xtc file for each chain separately and I want the corresponding, separate .top file for each chain. when I separate the pdb and r

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-19 Thread francesco oteri
Hi, if you were able to obtain a simulation it means you had a valid .top file! In any case, gromacs recognises disulfide basing on the distance beween the SG atoms. In addition, the two chains are supposed to be in the same molecule. So, my advice is, remove all the TER from pdb (but the last one)

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-18 Thread shahid nayeem
Hi To be more clear I have .xtc file for a disulfide linked complex of two chains. From this trajectory I can extract .xtc file for individual chains. But when I generate .top file from individual chain pdb I get one atom extra in .top file i.e. protonated SG of Cys which I dont need in order to ma

Re: [gmx-users] .top file from .tpr and .xtc

2013-03-18 Thread Justin Lemkul
On 3/18/13 12:35 PM, shahid nayeem wrote: Hi Is it possible to write .top file from .xtc and .tpr using index.ndx so that .top is available for tailormade components of simulated protein. All topology information is in the .tpr, but not in .top format. You may be able to post-process the o

Re: [gmx-users] .top file

2012-08-07 Thread Justin Lemkul
On 8/7/12 5:33 AM, Shima Arasteh wrote: Dear gmx users, I need to check a line of angle section in .top file. It is written: 2 1 3 5 What does the numbers show? the atom numbers of .pdb file? How can I check this line? The first three are atom numbers within the corre

[gmx-users] .top file

2012-08-07 Thread Shima Arasteh
 Dear gmx users, I need to check a line of angle section in .top file. It is written:     2 1 3 5 What does the numbers show? the atom numbers of .pdb file? How can I check this line? Thanks for your help. Sincerely, Shima -- gmx-users mailing listgmx-users@gromacs.org http:

Re: [gmx-users] top file

2012-07-08 Thread Justin A. Lemkul
On 7/8/12 3:12 AM, Shima Arasteh wrote: Dear gmx users, I have gotten 2 topology files from a unique simulation ( a protein in water) with gmx and CHARMM36. I know the charges of atoms derived by PRODRG and CGENFF are different, but I'm wondering if the total charge which is visible i

[gmx-users] top file

2012-07-08 Thread Shima Arasteh
 Dear gmx users, I have gotten 2 topology files from a unique simulation ( a protein in water) with gmx and CHARMM36. I  know the charges of atoms derived by PRODRG and CGENFF are different, but I'm wondering if the total charge which is visible in top file, is supposed to be the same? What

Re: [gmx-users] .top file incoherent with the values in the ffbonded.itp file

2012-06-29 Thread Justin A. Lemkul
On 6/29/12 3:55 PM, sreeta.g wrote: Hello My A.gro file is: 1PvB CB1 3.109 2.784 0.803 0. 0. 0. 1PvBHB12 3.156 2.880 0.843 0. 0. 0. 1PvBHB23 2.997 2.797 0.819 0. 0. 0. 1PvBHB34 3.12

[gmx-users] .top file incoherent with the values in the ffbonded.itp file

2012-06-29 Thread sreeta.g
Hello My A.gro file is: 1PvB CB1 3.109 2.784 0.803 0. 0. 0. 1PvBHB12 3.156 2.880 0.843 0. 0. 0. 1PvBHB23 2.997 2.797 0.819 0. 0. 0. 1PvBHB34 3.129 2.765 0.693 0. 0. 0.

Re: [gmx-users] Top file

2012-06-26 Thread Justin A. Lemkul
On 6/26/12 1:52 AM, Shima Arasteh wrote: Dear gmx users, I have a problem about the topology output of pdb2gmx. There is a formyl residue as N-terminal in my .pdb file. I know that the pdb file is correct in agreement with RCSB .pdb files. The force field I have to use is gmx ( I need to

[gmx-users] Top file

2012-06-25 Thread Shima Arasteh
Dear gmx users, I have a problem about the topology output of pdb2gmx. There is a formyl residue as N-terminal in my .pdb file. I know that the pdb file is correct in agreement with RCSB .pdb files. The force field I have to use is gmx ( I need to regenerate some results ), so I defined the

Re: [gmx-users] .top file for POPC membrane

2012-04-23 Thread Justin A. Lemkul
*From:* Shima Arasteh *To:* Discussion list for GROMACS users *Sent:* Monday, April 23, 2012 3:05 PM *Subject:* [gmx-users] .top file for POPC membrane Dear all gmx users, I performed the pdb2gmx to get the .top file, but I faced this error: " Residue 'POP' not found in residue to

Re: [gmx-users] .top file for POPC membrane

2012-04-23 Thread Shima Arasteh
I made it as the format of .top and .itp files, but still get the same error. From: Shima Arasteh To: Discussion list for GROMACS users Sent: Monday, April 23, 2012 3:05 PM Subject: [gmx-users] .top file for POPC membrane Dear all gmx users, I performed

[gmx-users] .top file for POPC membrane

2012-04-23 Thread Shima Arasteh
Dear all gmx users, I performed the pdb2gmx to get the .top file, but I faced this error: " Residue 'POP' not found in residue topology database ". So I decided to make a top file. How can I make the .top file for popc.itp? Anybody can guide me please? Thanks in advance, Shima -- gmx-users ma

Re: [gmx-users] .top file for DNA-CNT

2011-04-17 Thread majid hasan
Okay, thanks, I'll stick to Amber then. Thanks again, Majid From: Justin A. Lemkul To: Gromacs Users' List Sent: Sun, April 17, 2011 6:35:07 PM Subject: Re: [gmx-users] .top file for DNA-CNT majid hasan wrote: > Okay, so I just removed #inclu

Re: [gmx-users] .top file for DNA-CNT

2011-04-17 Thread Justin A. Lemkul
ttp://www.gromacs.org/Documentation/How-tos/Parameterization -Justin Thanks for your help, Majid *From:* Justin A. Lemkul *To:* Discussion list for GROMACS users *Sent:* Sun, April 17, 2011 4:54:11 PM *Subject:* Re: [gmx-us

Re: [gmx-users] .top file for DNA-CNT

2011-04-17 Thread majid hasan
list for GROMACS users Sent: Sun, April 17, 2011 4:54:11 PM Subject: Re: [gmx-users] .top file for DNA-CNT majid hasan wrote: > Dear All, > > I want to simulate DNA-CNT interaction, and reproduce the helical wrapping of >DNA around CNT in the first step, and later study the effect

Re: [gmx-users] .top file for DNA-CNT

2011-04-17 Thread Justin A. Lemkul
majid hasan wrote: Dear All, I want to simulate DNA-CNT interaction, and reproduce the helical wrapping of DNA around CNT in the first step, and later study the effects of temperature, CNT length etc on the favorable geometries of hybrid. I have created .top files for DNA, and CNT separat

[gmx-users] .top file for DNA-CNT

2011-04-17 Thread majid hasan
Dear All, I want to simulate DNA-CNT interaction, and reproduce the helical wrapping of DNA around CNT in the first step, and later study the effects of temperature, CNT length etc on the favorable geometries of hybrid. I have created .top files for DNA, and CNT separately. To generate the top

Re: [gmx-users] top file for two seperate peptides

2010-10-12 Thread Qian Wang
Hi, It works. Thanks a lot. Sincerely, Qian - Original Message - From: "Justin A. Lemkul" Date: Wednesday, October 13, 2010 2:28 am Subject: Re: [gmx-users] top file for two seperate peptides To: Gromacs Users' List > > > Qian Wang wrote: > >Hi, &

Re: [gmx-users] top file for two seperate peptides

2010-10-12 Thread Justin A. Lemkul
ber 13, 2010 2:08 am Subject: Re: [gmx-users] top file for two seperate peptides To: Discussion list for GROMACS users > > > Qian Wang wrote: > >Hi, > > I want to simulate two seperate peptids in one box. However, > when I use pdb2gmx to build the top file of this system, I

Re: [gmx-users] top file for two seperate peptides

2010-10-12 Thread Qian Wang
- Original Message - From: "Justin A. Lemkul" Date: Wednesday, October 13, 2010 2:08 am Subject: Re: [gmx-users] top file for two seperate peptides To: Discussion list for GROMACS users > > > Qian Wang wrote: > >Hi, > > I want to simulate two seperate peptids in o

Re: [gmx-users] top file for two seperate peptides

2010-10-12 Thread Justin A. Lemkul
Qian Wang wrote: Hi, I want to simulate two seperate peptids in one box. However, when I use pdb2gmx to build the top file of this system, I found that gromacs thought there is only one peptide because it added bond, angle and other energy terms between the termius of these two peptides. I

[gmx-users] top file for two seperate peptides

2010-10-12 Thread Qian Wang
Hi, I want to simulate two seperate peptids in one box. However, when I use pdb2gmx to build the top file of this system, I found that gromacs thought there is only one peptide because it added bond, angle and other energy terms between the termius of these two peptides. Is there any way to pr

Re: [gmx-users] top file

2010-07-08 Thread Justin A. Lemkul
jojo J wrote: Hello, Thank you for your answer. I mean if I need to go back and comment those lines. (if the results are trusted ..actually I forgot to comment the lines..) There's no need to comment out lines referring to solvent, ions, etc if they are not present. These statements j

Re: [gmx-users] top file

2010-07-08 Thread jojo J
Hello, Thank you for your answer. I mean if I need to go back and comment those lines. (if the results are trusted ..actually I forgot to comment the lines..) On 8 July 2010 23:10, Justin A. Lemkul wrote: > > > jojo J wrote: > >> Helllo, >> >> I got top file using pdb2gmx but I did not commen

Re: [gmx-users] top file

2010-07-08 Thread Justin A. Lemkul
jojo J wrote: Helllo, I got top file using pdb2gmx but I did not comment unnecessary lines at the end of the file ( no water in my system ). With this top file I energy minimized my system. I wanted to know if I am fine ...? Depends on your definition of "fine." Do you mean to ask if yo

[gmx-users] top file

2010-07-08 Thread jojo J
Helllo, I got top file using pdb2gmx but I did not comment unnecessary lines at the end of the file ( no water in my system ). With this top file I energy minimized my system. I wanted to know if I am fine ...? Thank you, -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.or

Re: [gmx-users] top file in coarse-grained

2009-10-19 Thread Justin A. Lemkul
Francesco Pietra wrote: Hi Justin: Could you please indicate the location of such scripts? They're on the MARTINI website, but given the further description of your system, they won't solve your problem. What I was referring to were scripts to build protein topologies. They won't help in

Re: [gmx-users] top file in coarse-grained

2009-10-19 Thread Francesco Pietra
Hi Justin: Could you please indicate the location of such scripts? I have no trouble (in generating the .tpr file) with protein partly embedded in a double layer, by counting graphically the lipid residues and W residues remaining after creating the hole for the protein pore region. My trouble is

Re: [gmx-users] top file in coarse-grained

2009-10-19 Thread Justin A. Lemkul
Francesco Pietra wrote: Hi: As I meet recurring problems in coarse-grained of the top file not matching the number of coordinates in coordinate file, is there any way to get the top file automatically like in all-atoms? Editing the top file to this regard proved difficult in my hands. I'm a

[gmx-users] top file in coarse-grained

2009-10-19 Thread Francesco Pietra
Hi: As I meet recurring problems in coarse-grained of the top file not matching the number of coordinates in coordinate file, is there any way to get the top file automatically like in all-atoms? Editing the top file to this regard proved difficult in my hands. thanks francesco pietra ___

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Mark Abraham
sunny mishra wrote: Hi Mark, I am sorry that I was not accurate in my scripts and I will not repeat this mistake again. Justin advised me that if the atoms are missing in .itp file and .gro file (Some of them are actually missing) then I have to model the atoms back in the ORIGINAL PDB file but

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Hi Mark, I am sorry that I was not accurate in my scripts and I will not repeat this mistake again. Justin advised me that if the atoms are missing in .itp file and .gro file (Some of them are actually missing) then I have to model the atoms back in the ORIGINAL PDB file but I din't quite get him.

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Mark Abraham
sunny mishra wrote: Hi Mark and Justin, Thanks for the valuable advise and I want to do the last test but before I proceed I just want to make sure If I am doing everything correct. Justin's advice was also very sound. If your model lacks relevant atoms, you have more work to do. Surely the MA

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Justin A. Lemkul
As I said before, the original PDB file is missing atoms. You have to model them back in before you do anything else, otherwise MARTINI will expect them to be there and they won't be! -Justin sunny mishra wrote: Hi Justin and Mark, I just realized that I have some missing atoms in my .gro

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Hi Justin and Mark, I just realized that I have some missing atoms in my .gro file when I compared with .itp file and may be this is causing the problem. The atoms which are missing what should I do with them. Should I delete both from .itp and .gro file OR do i have to add in my .gro file and if I

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Alright. Sounds good to me. let me check that out and i will let you know the progress. Thanks, Sunny On Wed, Aug 19, 2009 at 7:19 PM, Justin A. Lemkul wrote: > > > sunny mishra wrote: > >> Hi Mark and Justin, >> >> Thanks for the valuable advise and I want to do the last test but before I >>

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Justin A. Lemkul
sunny mishra wrote: Hi Mark and Justin, Thanks for the valuable advise and I want to do the last test but before I proceed I just want to make sure If I am doing everything correct. I got the 1K4C_cleanCG.seq file using grep command like this grep -A 1 1K4c_clean CG 1K4C_cleanCG.txt > 1K4C

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Hi Mark and Justin, Thanks for the valuable advise and I want to do the last test but before I proceed I just want to make sure If I am doing everything correct. I got the 1K4C_cleanCG.seq file using grep command like this grep -A 1 1K4c_clean CG 1K4C_cleanCG.txt > 1K4C_cleanCG.seq Now my next s

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Justin A. Lemkul
In addition to everything Mark said, also realize that there may be a fundamental problem in everything you are doing: there are missing atoms in the original 1K4C structure. If you have not modeled them back in, the appropriate CG particles will not necessarily all be placed in your CG struc

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Mark Abraham
sunny mishra wrote: Hi Justin, Thanks for the reply and here is the following which I am doing. I would appreciate if you can point out my errors. 1) I am working on 1K4C (KcSA) and i downloaded that from www.pdb.org and after that I cleaned the PBD file, removed all the HETATOMS and ATOMS wit

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Hi Justin, Thanks for the reply and here is the following which I am doing. I would appreciate if you can point out my errors. 1) I am working on 1K4C (KcSA) and i downloaded that from www.pdb.org and after that I cleaned the PBD file, removed all the HETATOMS and ATOMS with ligand A & B and als

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread Justin A. Lemkul
sunny mishra wrote: Hi, I checked both the files they match exactly but still I get the same error message that .gro file and .top file dnt match. I dnt know how to proceed now. Well, something has to be wrong, or else grompp wouldn't complain. You say you've checked the .top, but have

Re: [gmx-users] .top file from .gro file

2009-08-19 Thread sunny mishra
Hi, I checked both the files they match exactly but still I get the same error message that .gro file and .top file dnt match. I dnt know how to proceed now. Sunny On Tue, Aug 18, 2009 at 8:18 PM, sunny mishra wrote: > Ok..I will see that and let you know. Thanks for the help though. > Sunny > >

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
Ok..I will see that and let you know. Thanks for the help though. Sunny On Tue, Aug 18, 2009 at 8:12 PM, Mark Abraham wrote: > sunny mishra wrote: > >> I did the same but again i get the same error..something like this >> >> awk -f atom2cg_v2.1tryout.awk 1K4C.pdb > 1K4C_cg.pdb >> >> (This generat

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread Mark Abraham
sunny mishra wrote: I did the same but again i get the same error..something like this awk -f atom2cg_v2.1tryout.awk 1K4C.pdb > 1K4C_cg.pdb (This generated 1K4C_cg.pdb file) genbox -cp 1K4C_cg.pdb -box 10 10 10 -o 1K4C_cg.gro (produced 1K4C_cg.gro) GROningen MAchine for Chemical Simulation

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
I did the same but again i get the same error..something like this awk -f atom2cg_v2.1tryout.awk 1K4C.pdb > 1K4C_cg.pdb (This generated 1K4C_cg.pdb file) genbox -cp 1K4C_cg.pdb -box 10 10 10 -o 1K4C_cg.gro (produced 1K4C_cg.gro) GROningen MAchine for Chemical Simulation

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread Justin A. Lemkul
sunny mishra wrote: Alright sounds good to me. In order to make it sure once againI have to do something like this... awk -f atom2cg.awk 1K4C.pdb > 1K4C_cg.pdb and thento get the .gro file genbox -cp 1K4C_cg.pdb -box 10 10 10 -o 1K4C_cg.gro Or you can use editconf, but genb

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
Alright sounds good to me. In order to make it sure once againI have to do something like this... awk -f atom2cg.awk 1K4C.pdb > 1K4C_cg.pdb and thento get the .gro file genbox -cp 1K4C_cg.pdb -box 10 10 10 -o 1K4C_cg.gro and then.. grompp -f em.mdp -c 1K4C_cg.gro -p 1K4C.top -ma

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread Justin A. Lemkul
sunny mishra wrote: Hi Justin, I am using these commands... genbox -cp 1K4C.pdb -box 10 10 10 -o 1K4C.gro from here I can get my 1K4C.gro file. As far as CG structure of protein is concerned I can produce the CG structure using awk script like this.. awk -f atom2cg.awk 1K4C.pdb > 1K4C_CG

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
Hi Justin, I am using these commands... genbox -cp 1K4C.pdb -box 10 10 10 -o 1K4C.gro from here I can get my 1K4C.gro file. As far as CG structure of protein is concerned I can produce the CG structure using awk script like this.. awk -f atom2cg.awk 1K4C.pdb > 1K4C_CG.pdb But after getting th

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread Justin A. Lemkul
sunny mishra wrote: Ok. Thanks but I am doing a small test to make the .top file and .gro files of fresh 1K4C protein structure without removing anything but when I run my grommp command to minimize it as I asked earlier as well it says number of atoms in the .top are not equal to .top file a

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
Ok. Thanks but I am doing a small test to make the .top file and .gro files of fresh 1K4C protein structure without removing anything but when I run my grommp command to minimize it as I asked earlier as well it says number of atoms in the .top are not equal to .top file and as you said that withou

Re: [gmx-users] .top file from .gro file

2009-08-18 Thread Justin A. Lemkul
sunny mishra wrote: Hi all, Is there anyway I can generate the .gro file from .top file without using the command pdb2gmx and editconf? A .top file is a topology - atomic descriptions; a .gro is a coordinate file. They are unrelated and therefore cannot be inter-converted. -Justin -

[gmx-users] .top file from .gro file

2009-08-18 Thread sunny mishra
Hi all, Is there anyway I can generate the .gro file from .top file without using the command pdb2gmx and editconf? ___ gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http:/

Re: [gmx-users] .top file

2008-11-12 Thread Justin A. Lemkul
Bhawana Gupta wrote: hello everyone, while doing grompp for prest by giving command grompp -f *_md_water_prest.mdp -c *_md_water_em.gro -p *.top -o *_md_water_prest.tpr *i get the error* -- Program grompp, VERSION 4.0 Source code file: top

[gmx-users] .top file

2008-11-12 Thread Bhawana Gupta
hello everyone, while doing grompp for prest by giving command grompp -f *_md_water_prest.mdp -c *_md_water_em.gro -p *.top -o *_md_water_prest.tpr *i get the error* -- Program grompp, VERSION 4.0 Source code file: toppush.c, line: 1196 Fatal e

Re: [gmx-users] top file definitions_1

2008-08-06 Thread Justin A. Lemkul
[EMAIL PROTECTED] wrote: Dear Community, I am trying to manually define a .top file of an organic molecule (a modified bisphosphonate). I am not a gromacs user but a lab mate is, so he will make the run. It has been several days since I started to search for a text where the .top format is

[gmx-users] top file definitions_1

2008-08-06 Thread [EMAIL PROTECTED]
Dear Community, I am trying to manually define a .top file of an organic molecule (a modified bisphosphonate). I am not a gromacs user but a lab mate is, so he will make the run. It has been several days since I started to search for a text where the .top format is depicted in detail but the o

[gmx-users] top file popc

2006-05-01 Thread chris . neale
Send more information. what .itp and .top files are you using? what was your pdb2gmx command? what were the 3 or 4 lines on either side of the error message (cut and paste them)? >hi >i run pdbgmx2 for popc but errore message is here: >wrong format is in ffg43a2.h >line 2 7 ow >whould you

[gmx-users] top file popc

2006-05-01 Thread mahbubeh zarrabi
hi i run pdbgmx2 for popc but errore message is here: wrong format is in ffg43a2.h line 2 7 ow whould you please help me? thanks mahboobeh __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

Re: [gmx-users] .top file format

2006-04-07 Thread David van der Spoel
Ashutosh Jogalekar wrote: I have a simple question; is the .top file a formatted file? I am trying to put in some RB dihedral parameters in the file for an unnatural acid. My question is; does the exact spacing of the lines matter? For example, if c0, c1, c2, c3, and c4 are the coefficients f

Re: [gmx-users] .top file format

2006-04-07 Thread Mark Abraham
Ashutosh Jogalekar wrote: I have a simple question; is the .top file a formatted file? I am trying to put in some RB dihedral parameters in the file for an unnatural acid. My question is; does the exact spacing of the lines matter? Where the documentation in chapter 5 talks about needing in

[gmx-users] .top file format

2006-04-07 Thread Ashutosh Jogalekar
I have a simple question; is the .top file a formatted file? I am trying to put in some RB dihedral parameters in the file for an unnatural acid. My question is; does the exact spacing of the lines matter? For example, if c0, c1, c2, c3, and c4 are the coefficients for some dihedral combinat