[gmx-users] NVT Equilibration getting blown up
Ravi Kumar Venkatraman
ravikumarvenkatraman at gmail.com
Sat Oct 1 09:09:26 CEST 2011
I am doing NVT equilibration for Ethanol of cubic box of side
length 6.10346 nm in OPLSAA ff after doing the Energy Minimisation. My
system getting blown up when I do NVT equilibration.
Following are the some parameters that I have mentioned in *.mdp files,
100 ps run in 2 fs steps.
cut-off length was 1.0 nm.
Berendsen Thermostat at 298.15 k with 0.1 ps time constant.
lincs constraint for all-bonds.
Please suggest me something so that I can simulate without blowing up my
Ravi Kumar Venkatraman.
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