[gmx-users] NVT equilibration of Ethanol in OPLSAA.
Ravi Kumar Venkatraman
ravikumarvenkatraman at gmail.com
Tue Oct 4 09:16:41 CEST 2011
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 in
the box. I tried running at faster time scales like 0.2 fs then also I was
getting the same. Please help me to overcome this problem.
Ravi Kumar Venkatraman,
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