[gmx-users] NVT Equilibration getting blown up

Ravi Kumar Venkatraman ravikumarvenkatraman at gmail.com
Sat Oct 1 09:09:26 CEST 2011

Dear All,

             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

Thank you,

With Regards,

Ravi Kumar Venkatraman.
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