[gmx-users] what does the error mean
feenstra at chem.vu.nl
Mon Nov 3 10:04:01 CET 2003
xiaoyi li wrote:
> My system is composed from two proteins, two axt molecules and a box of
> water. During the MD run by Gromacs, it is always stopped at 200ps or
> less because of error.
> t = 21.534 ps: Water molecule starting at atom 45552 can not be settled.
> What should I do?
Tell us more. Do you have temperature coupling and/or pressure coupling
turned on? How did you obtain & equilibrate your starting structure?
Are you using distances and/or position restraints? Which forcefield?
Twin-range cut-off or PME? Which cut-offs & nstlist? What timestep?
| | |
| _ _ ___,| K. Anton Feenstra |
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