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
regards Jes 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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