[gmx-users] sulfate in topology file with oplsaa forcefield
Dear users, I have to complete my topology file and there is sulfate(SO4(-2)) in pdb file. But I don't know how can I complete this file with oplsaa forcefield. I can't find so4 in ffopls.tpr file. I would really appropriate if you could do this for me. thank you _ Hotmail: Trusted email with Microsoft’s powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Re: vdwtype=shift
Thank you for your help friends, But I have no any idea about amount of rvdw-switch. I would like to use vdwtype=shift(shift LJ to 0), but I don't know which number for rvdw-switch and rvdw should be choice? In manual I saw rvdw-switch=0 and rvdw=1.0, but it had this error. section 7.3.11 of gromacs manual (v4.0)/ -Gaurav On Thu, Jun 24, 2010 at 4:40 AM, Erik Marklund wrote: > you zou skrev: >> >> Dear users, >> >> I have a question about vdwtype. My question is if I use vdwtype=shift in >> nvt.mdp file: >> >> ; Neighborsearching >> ns_type = grid ; search neighboring grid cels >> nstlist = 5 ; 10 fs >> rlist = 1.0 ; short-range neighborlist cutoff (in nm) >> rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm) >> ; Method for doing Van der Waals >> vdwtype = shift >> ; cut-off lengths rvdw-switch = 0 >> rvdw = 0.9, >> >> I have this error: >> Fatal error: >> With dispersion correction rvdw-switch can not be zero for vdw-type = >> Shift >> >> That I don't know how can I solve this problem. >> >> Thank you >> >> Hotmail: Powerful Free email with security by Microsoft. Get it now. >> <https://signup.live.com/signup.aspx?id=60969> > > Errr... Setting rvdw-switch to a non-zero value might be worth trying. > > -- _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] vdwtype=shift
Dear users, I have a question about vdwtype. My question is if I use vdwtype=shift in nvt.mdp file: ; Neighborsearchingns_type = grid ; search neighboring grid celsnstlist = 5 ; 10 fsrlist= 1.0 ; short-range neighborlist cutoff (in nm)rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm); Method for doing Van der Waalsvdwtype = shift; cut-off lengths rvdw-switch = 0rvdw = 0.9, I have this error:Fatal error:With dispersion correction rvdw-switch can not be zero for vdw-type = Shift That I don't know how can I solve this problem. Thank you _ Hotmail: Powerful Free email with security by Microsoft. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Incomplete ring
Hi again,Thank you, I added missing atoms with emacs, but my question is this ring doesn't have to be complete and if I add missing atoms with HIS680's name, I change its structure. Is it true? > Hi Users, > > I have a .pdb file, in this file when I want to use pdb2gmx command > there is this error massage: > Fatal error: > Incomplete ring in HIS680 > > this aminoacid is not complete in general, I don't know how can I > complete this such that I don't add HIS for complete? Please give me a hint. > add the missing atoms with emacs (or another text editor). Then minimize. > Thank you _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Incomplete ring
Hi Users, I have a .pdb file, in this file when I want to use pdb2gmx command there is this error massage:Fatal error:Incomplete ring in HIS680 this aminoacid is not complete in general, I don't know how can I complete this such that I don't add HIS for complete? Please give me a hint. Thank you _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] [pairs] and [dihedrals]
Hi everyone, I have one question about topology, If I want to write topology by hand, how can I write pairs and dihedrals without mistakes? Is there any free softwares to use? Thank you _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] write topology by hand
Hi everyone, I had a .pdb file that was drug_enzyme complex. Drug was GOL(Glycerol) and I wrote topology file by hand but now when I run grompp command I have this error:Fatal error:Syntax error - File ffoplsaabon.itp, line 4Last line read:'[ bondtypes ]'Invalid order for directive bondtypes and I don't know how can I do this? Thank you _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] add missing atom(s)
Hi,Which tool(s) is/are useful? I don't have any idea for this problem.Thank you you zou wrote: > Hi again, > > Sorry, in "REMARK 470" there is: > > REMARK 470 > > REMARK 470 MISSING ATOM > > REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; > > REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; > > REMARK 470 I=INSERTION CODE): > > REMARK 470 M RES CSSEQI ATOMS > > REMARK 470 SER A 2 OG > > REMARK 470 GLN A 678 CA C O &nbs > p; CB CG CD OE1 NE2 > > REMARK 470 SER B 2 OG > > REMARK 470 GLY B 679 CA C O > > This means there are missing atoms. Is it possible to add these atoms > from other residue what are SER and GLN and GLY?( Copy and Paste OG from > other SER for example?) I think after EM these are fixed, it is true? > If you have several missing atoms you will have to use some external tool(s) to re-create these residues. Using cute tricks to build back one atom is easy enough, but re-creating a fragmented structure is much easier using tools designed for the task. -Justin _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] add missing atoms
Hi again,Sorry, in "REMARK 470" there is:REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 SER A 2OG REMARK 470 GLN A 678CA C OCB CG CD OE1 NE2 REMARK 470 SER B 2OG REMARK 470 GLY B 679CA C O This means there are missing atoms. Is it possible to add these atoms from other residue what are SER and GLN and GLY?( Copy and Paste OG from other SER for example?) I think after EM these are fixed, it is true? Thank you > Hi everyone, > I have one question about adding atoms that are missing in residue. This atom > is OG in SER amino acid. I don't know how can I add this atom to my residue. > If I have to add this atom manually how can I find coordinates of that? Or If > there is server or software to do this I will be happy if you suggest me > its.> There's no automated GROMACS tool, and I haven't used any other particular tool for the task. For just one atom + hydrogen, you're probably fine to guess approximate coordinates and use EM to fix it. _ Hotmail: Trusted email with Microsoft’s powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] add missing atom
Hi everyone, I have one question about adding atoms that are missing in residue. This atom is OG in SER amino acid. I don't know how can I add this atom to my residue. If I have to add this atom manually how can I find coordinates of that? Or If there is server or software to do this I will be happy if you suggest me its. Thank you _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] OPLS-AA forcefield
Hi everyone, I have one simple question. I don't know is there any different between OPLS-AA forcefield and OPLS-AA/L forcefield? I think these are different but when I use pdb2gmx tool there is no OPLS-AA forcefield to choose. Thank you _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Re: OPLS-AA/L force field
Hi,Thank you for your help.Now there is this question that I have just .pdb file and when use protonate command it is" protonate -f drg.pdb -o drg.gro", this is without hydrogens atoms too.I think something is wrong, but I don't know what it is.In definition of "protonate" there is "protonate reads (a) conformation(s) and adds all missing hydrogens as defined in ffgmx2.hdb." but I can't add hydrogens. What is my problem?Thanksyou zou wrote: > Hi again, > > Sorry, I have one question now, what is the meaning of structure? I think > coordinates is structure, is it true? > Yes, a coordinate file contains a structure. > If it is true, when I used "editconf -f drg.pdb -o drg.gro" number of atoms > are different from top file and editconf can not add hydrogens to drg.gro. If > Gromacs can handle .pdb, How can it do this, because number of atoms are > different(Which command I have to use?). If can't handle it how can I add > Hydrogens to drg.gro? > The underlying assumption when running any simulation is that you have developed the proper parameters for the ligand and that it has an appropriate structure. If you need additional hydrogens, the Gromacs "protonate" tool can generate an all-atom structure. -Justin > Thanks, > > > > you zou wrote: >> Hi again, >> >> Sorry I confused you with my question. My question is How can I make .gro >> file and .top file from > drug.pdb (that removed from drug-enzyme.pdb)? >> >> If I can use x2top command I will make .top file just, is it true? I think >> .gro file is dependent on forcefiled too so If I use editconf command I >> will miss something, is it true? > > If you want to use x2top, the assumption is that the structure is already > appropriate as is, that is it is properly protonated. The only tool that is > smart enough to add force field-specific hydrogens is pdb2gmx. If you're > using OPLS-AA, then you should have all hydrogens present, anyway. If that's > true, then you can use editconf to create a .gro file (which is not > absolutely necessary; Gromacs can handle .pdb files just fine). If you don't > have all the appropriate atoms present in your molecule's structure, then you > need to build a proper structure. > > -Justin > >> >> Thank you again >> >> >> you > zou wrote: >>> Hi Justin, >>> >>> Thank you for your help, But when I run x2top command there is one error >>> that is: " Can not find forcefield for atom C1-1 with 2 bonds Can not >>> find forcefield for atom C4-4 with 2 bonds ... >> &g t; Program x2top, VERSION 4.0.5 >>> Source code file: x2top.c, line: 207 >>> >>> Fatal error: Could only find a forcefield type for 6 out of 24 atoms" >>> >> >> Not all of your atom types are described by ffoplsaa.n2t so you will have >> to add them. There are only a limited number of types that are covered by >> default. >> >> http://www.gromacs.org/Documentation/File_Formats/.n2t_File >> >>> I don't know how > can I adjust this error. I have one more question again, >>> this command give me a top file, if I want gro file of this pdb (drug >>> that has removed from drug-enzyme complex) how can I do that? >>> >> >> Do you just need a .gro file, and not a .top? My understanding from your >> first message was that you needed a topo logy. If you just need a .gro, >> then simply pass your .pdb file to editconf. >> >> -Justin >> >>> you zou wrote: >>>> Dear Users, >>>> >>>> I have one question about Drug-Enzyme Complex,Similar to tutorial If I >>>> >>> want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug >>>> but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg >>>> Beta version" server too, or not? >>> >>> No. You can't use two different force fields in > one simulation system. >>> >>>> If I can't use this server, how can I make .gro file and .itp file for >>>> > & gt;>> drug that remove from initial .pdb file? >>>> >>> >>> There are several programs in the User Contributions from the website, >>> x2top (which is distributed with Gromacs), or you can build the topology >>> by hand. No matter what you choose, you ne >> ed a thorough understanding of the mechanics of >>> your chosen force field, methods of validation, and of course Chapter 5 >>> in the >>> >>> Gromacs manual. >>> _ Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Re: OPLS-AA/L force field
Hi again,Sorry, I have one question now, what is the meaning of structure? I think coordinates is structure, is it true?If it is true, when I used "editconf -f drg.pdb -o drg.gro" number of atoms are different from top file and editconf can not add hydrogens to drg.gro. If Gromacs can handle .pdb, How can it do this, because number of atoms are different(Which command I have to use?). If can't handle it how can I add Hydrogens to drg.gro?Thanks, you zou wrote: > Hi again, > > Sorry I confused you with my question. My question is How can I make .gro > file and .top file from drug.pdb (that removed from drug-enzyme.pdb)? > > If I can use x2top command I will make .top file just, is it true? I think > .gro file is dependent on forcefiled too so If I use editconf command I will > miss something, is it true? If you want to use x2top, the assumption is that the structure is already appropriate as is, that is it is properly protonated. The only tool that is smart enough to add force field-specific hydrogens is pdb2gmx. If you're using OPLS-AA, then you should have all hydrogens present, anyway. If that's true, then you can use editconf to create a .gro file (which is not absolutely necessary; Gromacs can handle .pdb files just fine). If you don't have all the appropriate atoms present in your molecule's structure, then you need to build a proper structure. -Justin > > Thank you again > > > you zou wrote: >> Hi Justin, >> >> Thank you for your help, But when I run x2top command there is one error >> that is: " Can not find forcefield for atom C1-1 with 2 bonds Can not find >> forcefield for atom C4-4 with 2 bonds ... > &g t; Program x2top, VERSION 4.0.5 >> Source code file: x2top.c, line: 207 >> >> Fatal error: Could only find a forcefield type for 6 out of 24 atoms" >> > > Not all of your atom types are described by ffoplsaa.n2t so you will have to > add them. There are only a limited number of types that are covered by > default. > > http://www.gromacs.org/Documentation/File_Formats/.n2t_File > >> I don't know how can I adjust this error. I have one more question again, >> this command give me a top file, if I want gro file of this pdb (drug that >> has removed from drug-enzyme complex) how can I do that? >> > > Do you just need a .gro file, and not a .top? My understanding from your > first message was that you needed a topo logy. If you just need a .gro, then > simply pass your .pdb file to editconf. > > -Justin > >> you zou wrote: >>> Dear Users, >>> >>> I have one question about Drug-Enzyme Complex,Similar to tutorial If I >>> >> want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug >>> but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg >>> Beta version" server too, or not? >> >> No. You can't use two different force fields in one simulation system. >> >>> If I can't use this server, how can I make .gro file and .itp file for >>> drug that remove from initial .pdb file? >>> >> >> There are several programs in the User Contributions from the website, >> x2top (which is distributed with Gromacs), or you can build the topology by >> hand. No matter what you choose, you ne > ed a thorough understanding of the mechanics of >> your chosen force field, methods of validation, and of course Chapter 5 in >> the >> >> Gromacs manual. >> > > > > Hotmail: Trusted email with Microsoft’s powerful SPAM protection. Sign up > now. <https://signup.live.com/signup.aspx?id=60969> > - _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Re: OPLS-AA/L force field
Hi again, Sorry I confused you with my question. My question is How can I make .gro file and .top file from drug.pdb (that removed from drug-enzyme.pdb)? If I can use x2top command I will make .top file just, is it true? I think .gro file is dependent on forcefiled too so If I use editconf command I will miss something, is it true?Thank you again you zou wrote: > Hi Justin, > > Thank you for your help, But when I run x2top command there is one error > that is: > " > Can not find forcefield for atom C1-1 with 2 bonds > Can not find forcefield for atom C4-4 with 2 bonds > ... > Program x2top, VERSION 4.0.5 > Source code file: x2top.c, line: 207 > > Fatal error: > Could only find a forcefield type for 6 out of 24 atoms" > Not all of your atom types are described by ffoplsaa.n2t so you will have to add them. There are only a limited number of types that are covered by default. http://www.gromacs.org/Documentation/File_Formats/.n2t_File > I don't know how can I adjust this error. > I have one more question again, this command give me a top file, if I > want gro file of this pdb (drug that has removed from drug-enzyme > complex) how can I do that? > Do you just need a .gro file, and not a .top? My understanding from your first message was that you needed a topology. If you just need a .gro, then simply pass your .pdb file to editconf. -Justin > you zou wrote: >> Dear Users, >> >> I have one question about Drug-Enzyme Complex,Similar to tutorial If I >> > want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug >> but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg >> Beta version" server too, or not? > > No. You can't use two different force fields in one simulation system. > >> If I can't use this server, how can I make .gro file and .itp file for >> drug that remove from initial .pdb file? >> > > There are several programs in the User Contributions from the website, x2top > (which is distributed with Gromacs), or you can build the topology by hand. > No > matter what you choose, you need a thorough understanding of the mechanics of > your chosen force field, methods of validation, and of course Chapter 5 in > the > > Gromacs manual. > _ Hotmail: Trusted email with Microsoft’s powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] Re: OPLS-AA/L force field
Hi Justin, Thank you for your help, But when I run x2top command there is one error that is:"Can not find forcefield for atom C1-1 with 2 bondsCan not find forcefield for atom C4-4 with 2 bonds...Program x2top, VERSION 4.0.5Source code file: x2top.c, line: 207Fatal error:Could only find a forcefield type for 6 out of 24 atoms"I don't know how can I adjust this error.I have one more question again, this command give me a top file, if I want gro file of this pdb (drug that has removed from drug-enzyme complex) how can I do that? you zou wrote: > Dear Users, > > I have one question about Drug-Enzyme Complex,Similar to tutorial If I > want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug > but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg > Beta version" server too, or not? No. You can't use two different force fields in one simulation system. > If I can't use this server, how can I make .gro file and .itp file for > drug that remove from initial .pdb file? > There are several programs in the User Contributions from the website, x2top (which is distributed with Gromacs), or you can build the topology by hand. No matter what you choose, you need a thorough understanding of the mechanics of your chosen force field, methods of validation, and of course Chapter 5 in the Gromacs manual. Thanks _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] OPLS-AA/L force field
Dear Users, I have one question about Drug-Enzyme Complex,Similar to tutorial If I want to use GROMOS96 43a1, I can use "Prodrg Beta version" for drug but If I want to use OPLS-AA/L all-atom force field I can use "Prodrg Beta version" server too, or not?If I can't use this server, how can I make .gro file and .itp file for drug that remove from initial .pdb file? Thank you for your help _ Hotmail: Powerful Free email with security by Microsoft. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] remove from mailing list
Hi All, I send you an email that now I want to remove/delete that but I do't now.my question is how can I remove my email? Thank you _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
