Hi Rama,
You can convert the .trr file to readable .gro/.g96 with trjconv.
Frames with positive times will correspond to eigenvectors; the time
indicates the eigenvector index. Make sure not to use any options like
pbc/fitting :p
Cheers,
Tsjerk
On Sat, Oct 16, 2010 at 7:00 AM, Ramachandran G
Hi Tsjerk,
Thank you very much for your help.
Cheers!
Rama
On Fri, Oct 15, 2010 at 11:00 PM, Tsjerk Wassenaar tsje...@gmail.comwrote:
Hi Rama,
You can convert the .trr file to readable .gro/.g96 with trjconv.
Frames with positive times will correspond to eigenvectors; the time
Hi gromacs users
I want to study simulation of a protein including calcium ion. Can I use
gromacs force fields?
any help will highly appreciated.
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Dear gromacs users
I have a pdb file who include protein and a drug.I separated them by pymol
software and saved them separately.now I want to make topology and gro file
for it but
I am facing with this page below.can you guid me?
thanks in advance.
PRODRG Starting up PRODRG version 071121.0636
Hi
I think it is a typical ligand in your pdb file.what do you think?
if it be a ligand you can use PRODRG server to make topology file for your
ligand and you must edit other files.
please read this article: GROMACS Tutorial for Drug – Enzyme Complex
best
mohsen
On Sat, Oct 16, 2010 at 11:32 AM,
actually the final massage was :Unfortunately PRODRG crashed
On Sat, Oct 16, 2010 at 11:36 AM, mohsen ramezanpour
ramezanpour.moh...@gmail.com wrote:
Dear gromacs users
I have a pdb file who include protein and a drug.I separated them by pymol
software and saved them separately.now I want
Dear mohsen ramezanpour* *
yes. calcium is a typical ligand in my pdb file.I used PRODRG server
to make topology file but
ERRDRG Too many atoms in this molecule (should be =300).
PRODRG Program terminated unsuccessfully, sorry!
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gmx-users mailing listgmx-users@gromacs.org
Dear Leila
Ok,But you have to separate your ions from your general pdb
file(protein+ions) in the form of pdb,
in the other words you need to obtain the pdb files for your ions separately
and then paste it to PRODRG server.because your protein has more than 300
atoms alonly.
I hope it can help you
Dear mohsen ramezanpour
my pdb file has 3000atoms (protein) + 1 atom (calcium).
Should I separate ion from general pdb again?
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Dear Leila
Yes,I think so
please read the article who I pointed,It can help you
On Sat, Oct 16, 2010 at 12:16 PM, leila karami karami.lei...@gmail.comwrote:
Dear mohsen ramezanpour
my pdb file has 3000atoms (protein) + 1 atom (calcium).
Should I separate ion from general pdb again?
Dear gmx-users,
I have added the required residue groups in the rtp file. Then I run the
pdb2gmx using the following line for the top file, only to stop at AtomType
1. No any message is given. I can not think out what is happening at all.
Please help me with this problem, thanks a lot. Note
leila karami wrote:
Dear mohsen ramezanpour/ /
yes. calcium is a typical ligand in my pdb file.I used PRODRG server to make topology file but
ERRDRG Too many atoms in this molecule (should be =300).
PRODRG Program terminated unsuccessfully, sorry!
There is no need to invoke PRODRG for
These error messages are likely more important:
PRODRG WARNING: multiplicity of generated molecule is not 1.
PRODRG WARNING: bond type assignment failed at C13
There is something about the chemical structure involving this atom that PRODRG
can't handle. Based on the information you've
wrote:
Dear gmx-users,
I have added the required residue groups in the rtp file. Then I run
the pdb2gmx using the following line for the top file, only to stop at
AtomType 1. No any message is given. I can not think out what is
happening at all. Please help me with this
Dear all,
Gromacs is participating in the ScalaLife (http://scalalife.org/)
European project aimed at improving the parallel performance of Life
Science applications. An important part of the ScalaLife project is the
dissemination of the results and user training. We have prepared a short
Dear justin
no,I had not done it.
But this two warning are not present in other my molecules,for example I
tested another molecule but the massage was:
defaults to zero instead of generating an error
PRODRG
PRODRG
PRODRG Starting up PRODRG version 071121.0636
PRODRG
mohsen ramezanpour wrote:
Dear justin
no,I had not done it.
But this two warning are not present in other my molecules,for example I
tested another molecule but the massage was:
defaults to zero instead of generating an error
PRODRG
PRODRG
PRODRG Starting up
Hi,
Do mind that calcium binding may involve (quantum) effects that are ill
captured by classical force fields. If the binding site plays a central role
in your research question, this may be problematic.
Cheers,
Tsjerk
On Oct 16, 2010 2:34 PM, Justin A. Lemkul jalem...@vt.edu wrote:
leila
Hi all
I'm trying to simulate a system with 3 chains (A, H and L).
Pb2gmx gave me 3 .itp files (one for each chain), each one with atom
number starting from 1, and a .top file with these 3 .itp included. It
gave me also a .gro file with the 3 chains numbered consecutively (the
atom number
Hi
I issue the g_dipole command on Gromacs = And, the following information is
shown.
There are 10 molecules in the selection,
Does the Average =32.1611 refer to the average for a single over the
simulation time?
Or, the Average = 32.1611 summing for all the 10 molecules over the
simulation time?
On 2010-10-16 21.36, Chih-Ying Lin wrote:
Hi
I issue the g_dipole command on Gromacs = And, the following
information is shown.
There are 10 molecules in the selection,
Does the Average =32.1611 refer to the average for a single over the
simulation time?
Or, the Average = 32.1611 summing for
Date: Sat, 16 Oct 2010 08:36:00 -0400
From: Justin A. Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] pdb2gmx stop at AtomType 1
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 4cb99c30.50...@vt.edu
Content-Type: text/plain; charset=x-gbk; format=flowed
英雄不再寂寞 wrote:
Dear
英雄不再寂寞 wrote:
Date: Sat, 16 Oct 2010 08:36:00 -0400
From: Justin A. Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] pdb2gmx stop at AtomType 1
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 4cb99c30.50...@vt.edu
Content-Type: text/plain; charset=x-gbk; format=flowed
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