[gmx-users] Exploding/Expanding Box on Different Versions
feenstra at chem.vu.nl
Fri Jan 23 10:59:13 CET 2004
Dallas Warren wrote:
> Finally got some time to get back to this problem ....
> Problem/issue is that from the same trr, gro, mdp and forcefield files,
> with two different versions of GROMACS the molecular system behaves
> differently (one is stable, other explodes).
> Taking the tpr file from 3.1.4 and running it on the CVS I get the same
> behaviour as if the tpr file was generated with the CVS version. All
> the energies follow similar values, box volume is stable etc.
Have you compared .tpr files for differences directly? Can be done nicely
with 'gmxcheck -s1 1.tpr -s2 2.tpr'. You can set a relative margin to
filter out roundoff errors.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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