On 1/10/2011 5:09 PM, Ravi Kumar Venkatraman wrote:
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.
Those are all normal enough, but smaller timesteps can help during
equilibration. Other standard advice here
http://www.gromacs.org/Documentation/Terminology/Blowing_Up#Diagnosing_an_Unstable_System
Mark
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