[gmx-users] hydrogen-bonded complex
Dallas.Warren at monash.edu
Mon Jul 26 05:03:05 CEST 2010
For anyone to have a chance to help you, you are going to have to
provide more details than simply stating "blew up".
What command line did you use, actually paste it in here? What molecule
/ protein? What forcefield? Paste the actual output from the command
in here, showing exactly what you mean by "blew up".
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Hao Sun
Sent: Monday, 26 July 2010 12:36 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] hydrogen-bonded complex
I am trying to simulate a hydrogen-bonded complex. When I treated the
pdb file with pdb2gmx, the structure of gro file blew up. Could you give
me some hint on what the potential problem is? What and in which file
should I give some specification for hydrogen bonding? Many thanks.
With best regards.
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