Dear All,
I downloaded ethanol.pdb file from prodrg server (all-atom). I
used ethanol.itp file that was in oplsaa.ff directory of gromacs to create
topology file for ethanol. I used genconf_d command to generate solvent box
of 512 molecules (as of Bevan's gromacs tutorial) and then I
On 5/10/2011 6:36 PM, Ravi Kumar Venkatraman wrote:
Dear All,
I downloaded ethanol.pdb file from prodrg server
(all-atom). I used ethanol.itp file that was in oplsaa.ff directory of
gromacs to create topology file for ethanol. I used genconf_d command
to generate solvent box of
*Dear all,
I have been trying to generate pre-equilibrated ethanol solvent
box of 512 molecules in **OPLSAA ff. I used ethanol.itp in oplsaa.ff
directory for generating the topology file for ethanol. After NVT
equilibration some of the molecules get aggregated and there is some void
On 4/10/2011 6:16 PM, Ravi Kumar Venkatraman wrote:
*Dear all,
I have been trying to generate pre-equilibrated ethanol
solvent box of 512 molecules in **OPLSAA ff. I used ethanol.itp in
oplsaa.ff directory for generating the topology file for ethanol.
After NVT equilibration some
[mailto:gmx-users-boun...@gromacs.org] On
Behalf Of Ravi Kumar Venkatraman
Sent: Tuesday, 4 October 2011 6:17 PM
To: gmx-users@gromacs.org
Subject: [gmx-users] NVT equilibration of Ethanol in OPLSAA.
Dear all,
I have been trying to generate pre-equilibrated ethanol solvent
box of 512
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