[gmx-users] timestep for CG simulation

[Anton Feenstra]

Ashish Gupta wrote:
>  The suggested value of the timestep is 0.05 ps. With this value of timestep the simulation
> seem to be running fine for some steps (some thousands of steps) and then I get segmentation
> fault error. Why is this so ?  Also if I reduce the timestep to 0.005 ps 
> then the simulations run fine.

Your starting structure is probably allright (since you can run 1000's of
steps). Were there any error/warning messages before the crash? Have you
looked at changes in the energies and/or the structure? You could try to
re-start short before the crash, write out more frames (lower nstxtcout)
and look at them.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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