[gmx-users] pme + barostat
feenstra at chem.vu.nl
Thu Aug 12 17:54:28 CEST 2004
Valentin Gogonea wrote:
> Dear gromacs users,
> I am trying to run a short simulation of a small organic molecule in
> water. When I use PME with Parrinello-Rahman barostat the density
> changes dramatically and wholes appear in the simulation box. This
> doesn't happen when I replace PME with cutoff.
> rlist = 0.5
> rcoulomb = 0.5
> rvdw = 0.5
Your cut-offs (even with pme) seem insensibly short to me. In any case
you will be neglecting vdw interactions beyond 5 Angstroms, which is bad!
But also PME coulomb may not be accurate enough at those short distances.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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