[gmx-users] Crashing NPT run, 1.5 ns

JMandumpal jesbman at rediffmail.com
Wed Jun 4 12:56:10 CEST 2008

Dear list,

When I changed the time step to 1fs, the simulations were successful. What could be wrong with timestep 2.0 fs. I am using GROMAXS version 3.3.3


On Wed, 28 May 2008 JMandumpal wrote :
>Dear list,
>I was running AA acetone with tip4p water  for calculating average density : NPT for 1.5 ns, but, after 600 ps the simulation crashes . I came to know from older posts, this may result with an inappropriate value of P-couple. I increased the value from 0.4, which was using before, to 5.0,  still the simulation crashes. I paste the error message, the input file for the simulation and the parameter file for acetone. Could you please point out where I did make mistake.
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