Arneh Babakhani wrote:
Prof. Van Der Spoel,
Regarding your suggestion here: Where exactly are lines 579 and 580
that one must modify? (I'm having this same error)
In the gromacs source tree, file src/tools/gmx_order.c This file
contains the body of code for which g_order.c is a stub.
Mar
Ben Harland wrote:
I am preparing a topology for an opls-aa ATP molecule. It seems to me
that one does not yet exist. I am having difficulties with the dihedral
parameters: the OPLS-AA force field uses a RB-type function with a
minimum at 180 degrees, but our QC data describes a function sym
Егоров Д.А. wrote:
Dear Gromacs list members,
Is it possible to choose best force field to extract bond constants to
reevaluate them into Morse potential parameters?
Harmonic bond potentials can be automatically converted to Morse. Check
the file share/gromacs/top/edissoc.dat for dissociati
Alessandro Mattozzi wrote:
While running a MD of PE with position restrain, i get this error message
Fatal error: [ file "posre.itp", line 6 ]:
Atom index (101) in position_restraints out of bounds (1-12)
My atom index goes up to 6000, why do I have to be in the 1-12 range?
your mo
Hi Pedro, thank you for your prompt reply.
I'm attempting to do what you suggested.
1). I create an index file, called sn2.ndx, which contains 14 groups,
one group for each carbon type in the chain (labeled C2A, C2B, . . . C2N).
2) I then try to execute the following command:
g_order -f Ful
Prof. Van Der Spoel,
Regarding your suggestion here: Where exactly are lines 579 and 580
that one must modify? (I'm having this same error)
Thanks,
Arneh
David van der Spoel wrote:
Sukit Leekumjorn wrote:
Dear GMX users,
I have encounter some problem with g_order in Gromacs3.3.1. I
no
> I try to use make_hole program to make a hole in popc
> and input ion channel in it.whould you please help me?
Try a search of this emailing list, which you do via the website.
Details on how to do this have been metioned a few times.
I have no idea how it is done and have never done it myself
I am preparing a topology for an opls-aa ATP molecule. It seems to me that
one does not yet exist. I am having difficulties with the dihedral
parameters: the OPLS-AA force field uses a RB-type function with a minimum
at 180 degrees, but our QC data describes a function symmetric about 222
de
Anthony Cruz wrote:
Hi:
I want to run a simulation of a heme protein. I found that in the gromacs site
the bug in the specbond.c and I download this file from bugzilla. I
substitute this file in the source and try to build a new rpm to install.
When I instal the new rpm and try to use pdb2gmx
Ran Friedman wrote:
It seems like reference #34 in the GMX 3.3 manual should be:
Levitt, M., Sander, C. and Stern PS. The normal modes of a protein: native
bovine pancreatic trypsin inhibitor. Internatl. J. Quant.Chem., Quantum
Biology
Symposium 10, 181-199. 1983
And not as written.
Ran.
th
Hi All,thanks to Steffan , Jim and Kaushal for helping me out in the POPC simulation setup. i finally got everything to work. i guess the imp thing was to change the POPC to POP in .top file. thanks once again.Arindam Ganguly
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Yiannis wrote:
Hello,
Has anybody tried to use gromacs in parallel with the Intel Core Duo
macintoshes?
I installed gromacs and lam on some iMac with intel core duo 2x1.83GHz
running the latest OSX with all updates.
I have everything working OK but the scaling is very inefficient. Here
are
linfu wrote:
Dear all!
My Simulation was done in decane and dmso. during analysis(g_energy), i find
the energy of the whole system is positive
not negative.however, fluctuation of temperature ,pressure and total energy is
normal. Could anyone help me to figure out
whether this MD is normal or
Do you mean, "use pair interactions"? If you're referring to the [
pairs ] section of your topology, well, you will probably need to look
at details on the force field to see what it expects, as the answer to
this is force field dependent, and I don't typically use OPLS-AA. The
[ pairs ] section i
My take is that it is preferable to partition your vdW and charge
changes into two separate calculations, as the soft core settings that
work well for the vdW portion make the charging portion a more
"difficult" transformation than normal, and the settings that work
well for charging make the vdW
Check previous questions to the mailing list:
http://www.gromacs.org/pipermail/gmx-users/2002-January/000527.html
http://www.gromacs.org/pipermail/gmx-users/2004-February/009182.html
--- Arneh Babakhani <[EMAIL PROTECTED]>
wrote:
> Hello GROMACS community,
>
> I was wondering if somebody cou
Hello GROMACS community,
I was wondering if somebody could walk me through the process of
calculating lipid order parameters (for a DMPC membrane), using the
g_order analysis tool?
I've got a 5 ns trajectory and would like to make one of the classic
order parameter plots:
i.e.
On the y-axis: t
From: [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: [gmx-users] TI, sampling, sc_power, and sc_alpha
Date: Fri, 26 May 2006 12:36:20 -0700 (PDT)
Greetings once again fellow Gromacs-users,
I have seen a substantial and disturbing change in c
Егоров Д.А. wrote:
Dear Gromacs list members,
Is it possible to choose best force field to extract bond constants to
reevaluate them into Morse potential parameters?
It depends what you want to use the potential for, and it is probably a
bad idea. The bond constants are members of a paramet
I am sorry.My system does not explode. It just kind of fuses. The atoms come close together and form a rounded mass.
-
karamyog.On 5/29/06, karamyog singh <[EMAIL PROTECTED]> wrote:
However if the gen_velocity breaks up my system and at the end of my
simulation, I do not get a bcc structure at lets
You're on your own here unless you can provide more information.
here is my .mdp file too.
-
karamyog.
title = Yo
cpp
= /usr/bin/cpp
include
Title: Position restrain
While running a MD of PE with position restrain, i get this error message
Fatal error: [ file "posre.itp", line 6 ]:
Atom index (101) in position_restraints out of bounds (1-12)
My atom index goes up to 6000, why do I have to be in the 1-12 range?
Regar
Dear Gromacs list members,
Is it possible to choose best force field to
extract bond constants to reevaluate them into Morse potential
parameters?
D. Egorov, USMA, Yekaterinburg,
Russia.
___
gmx-users mailing listgmx-users@gromacs.org
http:/
karamyog singh wrote:
However if the gen_velocity breaks up my system and at the end of my
simulation, I do not get a bcc structure at lets say 273 K, which I am
not getting, then how can I consider my simulation to be correct? The
structure should remain the same.
I don't get the impression
However if the gen_velocity breaks up my system and at the end of my
simulation, I do not get a bcc structure at lets say 273 K, which I am
not getting, then how can I consider my simulation to be correct? The
structure should remain the same. Or could it be that since my
structure is a nano layer
It seems like reference #34 in the GMX 3.3 manual should be:
Levitt, M., Sander, C. and Stern PS. The normal modes of a protein: native
bovine pancreatic trypsin inhibitor. Internatl. J. Quant.Chem., Quantum Biology
Symposium 10, 181-199. 1983
And not as written.
Ran.
--
---
hi friends,
I am installing GMX on a 2xdual core opteron processor system running on linux 10.0
I install lam by disabling the fortran as
./configure -without-fc
make
make install
I configure fftw
./configure --enable-floats --enable-mpi
make
make install
distclean
./configure --enable-mpi
linfu wrote:
> Dear all!
>
> My Simulation was done in decane and dmso. during analysis(g_energy), i find
> the energy of the whole system is positive
> not negative.however, fluctuation of temperature ,pressure and total energy
> is normal. Could anyone help me to figure out
> whether this MD i
4tejender wrote:
Dear Gromacs users,
I am tring to bulid ligand topology using OPLSAA forcefield. I want to know
that should i user pair interactions in the ligand topology. If yes what is
criteria for chosing atom pairs for pair interactions
I've no idea what you mean by "user pair interac
[EMAIL PROTECTED] wrote:
On Mark Abraham's suggestion I verified that mpirun isn't a local wrapper.
However, he also suggested "mpirun may not play nicely with a single-processor
script that subsequently runs an MPI child process". I forwarded this to our lab
tech who was unsure what this meant
Dear Gromacs users,
I am tring to bulid ligand topology using OPLSAA forcefield. I want to know
that should i user pair interactions in the ligand topology. If yes what is
criteria for chosing atom pairs for pair interactions
with thanks
teje
___
Hello GROMACS community,
I was wondering if somebody could walk me through the process of
calculating lipid order parameters (for a DMPC membrane), using the
g_order analysis tool?
I've got a 5 ns trajectory and would like to make one of the classic
order parameter plots:
i.e.
On the y-axis: the
Ralf B. Lukner wrote:
During the ./configure of gromacs on my Cygwin Bash Shell, I get the
following error:
configure: error: Cannot find fftw3f library
I have installed fftw3, but evidently not to the satisfaction of
gromacs. I put the fftw3.h in usr/local/include, and that enabled me
to m
Title: FW: Position restrain
Hi gmx-users
While running a MD of PE with position restrain, i get this error message
Fatal error: [ file "posre.itp", line 6 ]:
Atom index (101) in position_restraints out of bounds (1-12)
My atom index goes up to 6000, why do I have to be in the
Hi:
I want to run a simulation of a heme protein. I found that in the gromacs site
the bug in the specbond.c and I download this file from bugzilla. I
substitute this file in the source and try to build a new rpm to install.
When I instal the new rpm and try to use pdb2gmx the progam stop with t
Can somebody post the particulars for how they submit a parallel run on their
system along with the brand/version of MPI they use?
Thanks everyone for recent help with parallel run hanging/crashing. I have
determined that it must be a problem with the way that I am submitting the
parallel job (i.e
Hi freinds
I try to use make_hole program to make a hole in popc
and input ion channel in it.whould you please help me?
mahbubeh
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___
Hi Karamyog,You fail to mention what type of simulation (EM? MD?) and how long you're trying to simulation (ps? ns? mus?). 8 hrs doesn't sound very long to me if it's for a production run. I usually count months. But then again, your system is in fact small to my standards ;)
Cheers,TsjerkOn 5/26/0
gil claudio wrote:
I have a simulation box with a polymer in the middle
and solvent molecules surrounding it. The box ended
up being much bigger than needed--I'll need to reduce
its size from 20.0 nm to 15 nm, removing solvent
molecules in the process. Is there a way to do this?
Generate fewe
Anthony Cruz wrote:
Hi:
I want to run a simulation of a heme protein. I found that in the gromacs site
the bug in the specbond.c and I download this file from bugzilla. I
substitute this file in the source and try to build a new rpm to install.
When I instal the new rpm and try to use pdb2gmx
karamyog singh wrote:
Dear gromaxers, I havea system of 6500 atoms. Gromacs shows that the
simulation will take 8 hrs to complete the simulation. Is my system that
large? The system is 15x15x15 units cells of Fe. so the the total box
size is 4.305. I have tken cu-offs for LJ as 1.55. There is o
Hi Davood,Although there could be many causes, in this case I'd suspect that there is a water molecule trapped inside the protein. This can be the result of solvation using genbox. An isolated water molecule can start to "rattle". It will get close to one side of the microcavity and "kicked" to the
karamyog singh wrote:
Does this give any clue. It shows large PE, KE and temp. Could that be a
reason? More information required?
Your PE is ridiculously large. You have order 10^5 kJ/mol of PE for
every atom, and obviously that is only coming from your LJ function.
Check how you generated th
Hi:
I want to run a simulation of a heme protein. I found that in the gromacs site
the bug in the specbond.c and I download this file from bugzilla. I
substitute this file in the source and try to build a new rpm to install.
When I instal the new rpm and try to use pdb2gmx the progam stop with t
Ralf B. Lukner wrote:
During the ./configure of gromacs on my Cygwin Bash Shell, I get the
following error:
configure: error: Cannot find fftw3f library
I have installed fftw3, but evidently not to the satisfaction of
gromacs. I put the fftw3.h in usr/local/include, and that enabled me to
m
On Mon, 29 May 2006 12:14:04 +0530
"Annie Albin" <[EMAIL PROTECTED]> wrote:
Hi all,
I would like to know if there is a way by which we
can get to know
the coordinates of the centre of mass for the
molecule/system?
Since new to this fieldany suggestions would
be of great help.
I have a simulation box with a polymer in the middle
and solvent molecules surrounding it. The box ended
up being much bigger than needed--I'll need to reduce
its size from 20.0 nm to 15 nm, removing solvent
molecules in the process. Is there a way to do this?
Thanks.
Gil Claudio
_
I previously posted my modifications to get POPE to work with OPLSAA. You could
make the analogous changes to your system. The message was:
[gmx-users] lipid.itp LJ-1,4 values involving water
Wed May 3 20:44:51 CEST 2006
___
gmx-users mailing listgm
hi freinds
I try to use make_hole program to make a hole in popc
and input ion channel into it.whould you please help
me ?
mahboobeh
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Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com
_
During the ./configure of gromacs on my Cygwin Bash Shell, I get the
following error:
configure: error: Cannot find fftw3f library
I have installed fftw3, but evidently not to the satisfaction of
gromacs. I put the fftw3.h in usr/local/include, and that enabled me to
make it past the fftw3.h
Does this give any clue. It shows large PE, KE and temp. Could that be a reason? More information required?
However, I have chenged my system a bit. My conf.gro file has just 2
atoms. one at the origin and the other at the body center. I use
genconf to create a mesh of 4x4x4 unit cells at a distan
Dear gromaxers, I havea system of 6500 atoms. Gromacs shows that the
simulation will take 8 hrs to complete the simulation. Is my system
that large? The system is 15x15x15 units cells of Fe. so the the total
box size is 4.305. I have tken cu-offs for LJ as 1.55. There is only LJ
interaction. rslist
Hello GROMACS community,
I was wondering if somebody could walk me through the process of
calculating lipid order parameters (for a DMPC membrane), using the
g_order analysis tool?
I've got a 5 ns trajectory and would like to make one of the classic
order parameter plots:
i.e.
On the y-axis
Hello,
Has anybody tried to use gromacs in parallel with the Intel Core Duo
macintoshes?
I installed gromacs and lam on some iMac with intel core duo
2x1.83GHz running the latest OSX with all updates.
I have everything working OK but the scaling is very inefficient.
Here are the results of t
Dear gmx-users We want to study interaction of ligand to enzyme. We constructed the gro and top file from Prodrg and add it to the end of enzyme gro and change the number of atoms. Some of calculation carried out until mdrun of pr.mdp, but in this step we encontered to following error. what is the
Greetings once again fellow Gromacs-users,
I have seen a substantial and disturbing change in calculated free energy
differences
between systems run with Gromacs 3.3 and Gromacs 3.3.1. I am trying to
determine if
these differences are due to the new software, new parameters, insufficient
sampli
Dear all!
My Simulation was done in decane and dmso. during analysis(g_energy), i find
the energy of the whole system is positive
not negative.however, fluctuation of temperature ,pressure and total energy is
normal. Could anyone help me to figure out
whether this MD is normal or not!
Thank you
Hi all,
I would like to know if there is a
way by which we can get to know the coordinates of the centre of mass
for the molecule/system?
Since new to this fieldany suggestions would be of great help.
Thank you,
Annie Albin.
___
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