[gmx-users] Exploding/Expanding Box on Different Versions

[Anton Feenstra]

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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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