Hi,
FYI, now building the GPU accelerated version in a non-clean build
tree (used to build the CPU version) should work as well as the other
way around.
_However_, be warned that in the latter case the CPU build-related
parameters do _not_ get reset to their default values (e.g.
GMX_ACCELERATION
I guess that could be done with mrun -rerun, where you would have to
rerun with only the interaction you're interested in turned on. Never
tried it myself though.
Erik
Mikhail Stukan skrev 2010-08-31 15.05:
Dear Gromacs users,
I am quite new in gromacs, so maybe I am missing something
Hi,
Does gromacs allow the use of a *different set* of energy tables for
different replicas? If not, any suggestions on how this can be done?
REM + 'different set of tables for each replica' + 'separate tables for
different pairs of energygroups'
Pooja
On Mon, Aug 30, 2010 at 7:25 PM, Mark
On 2010-09-01 17.32, Sai Pooja wrote:
Hi,
Does gromacs allow the use of a _different set_ of energy tables for
different replicas? If not, any suggestions on how this can be done?
REM + 'different set of tables for each replica' + 'separate tables for
different pairs of energygroups'
Pooja
Questions inline...
On Mon, Aug 30, 2010 at 7:25 PM, Mark Abraham mark.abra...@anu.edu.auwrote:
- Original Message -
From: Sai Pooja saipo...@gmail.com
Date: Tuesday, August 31, 2010 2:45
Subject: Re: [gmx-users] LJ potential
To: Discussion list for GROMACS users
It is finally here: *Gromacs-4.5* has been just released
ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.tar.gz. All critical
issues have been resolved to deliver a stable and powerful package full
of many new features
http://www.gromacs.org/About_Gromacs/Release_Notes/Version_4.5.
Big
Hi,
We are installing the newest version of Gromacs - 4.5 on our cluster
(running CentOS) for parallel purposes. We are also using Openmpi version
1.4. However upon installing Gromacs using the command:
./configure --enable-mpi
we ran into this problem below:
* Seems you are compiling with
The download link seems wrong on Gromacs webpage. It links to beta4.
dawei
On Wed, Sep 1, 2010 at 4:10 PM, Rossen Apostolov rossen.aposto...@cbr.su.se
wrote:
It is finally here: *Gromacs-4.5* has been just
releasedftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.tar.gz.
All critical issues
Da-Wei Li wrote:
The download link seems wrong on Gromacs webpage. It links to beta4.
Fixed.
-Justin
dawei
On Wed, Sep 1, 2010 at 4:10 PM, Rossen Apostolov
rossen.aposto...@cbr.su.se mailto:rossen.aposto...@cbr.su.se wrote:
It is finally here: *Gromacs-4.5* has been just
A solution of that thread: g_wham do not integrate properly is some part of
profile covered with only a window. Particularly I was ale to integrate
http://picasaweb.google.ca/117558205101329348732/G_wham#5511244561053627250
with options -min 4.1 -max 5.8. With wider borders it's profile turns
As a preface, please note that the development list is not the appropriate forum
for this question. I am CC'ing this message to the gmx-users list. Please post
any future questions there.
Emanuel Birru wrote:
Hi,
I am doing a partition coefficient of solute between 1-Octanol and water
- Original Message -
From: Moeed lecie...@googlemail.com
Date: Thursday, September 2, 2010 6:44
Subject: [gmx-users] Newest version of Gromacs 4.5 installation
To: gmx-users@gromacs.org
Hi,
We are installing the newest version of Gromacs - 4.5 on our cluster (running
CentOS) for
Hi..
I have simulated protein-protein complex using gromacs.
Now, i have to see the interactions between the protein-protein complex.
How to see the interactions of active site residues. Is there any molecular
viewer available for this study.
Thank u..
--
S.T.B. Rekkha Nivethitha
MPhil,
- Original Message -
From: rekkha nivethitha rnn...@gmail.com
Date: Thursday, September 2, 2010 14:35
Subject: [gmx-users] Interactions regarding
To: gmx-users@gromacs.org
Hi..
I have simulated protein-protein complex using gromacs.
Now, i have to see the interactions between the
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