[gmx-users] Two questions.
feenstra at chem.vu.nl
Mon Oct 6 08:56:01 CEST 2003
Alexandre Suman de Araujo wrote:
> Hi Gmxers!!!!!
> Well... I have two questions that making me crazy
> 1 - If do I perform two simulations, with the SAME .mdp and .gro files
> but in DIFERENT times, the results will be EXACTALY the same?????
If you mean setting init_t (or t_init, check spelling) in the .mdp
the answer is YES, this does not affect your results at all.
> 2 - Is it possible to calculate the energy of interaction between two
> molecules in a box that are not set indiviually in the energygrps in.mdp
Yes, feed your trajectory back into 'mdrun -rerun' with a new .tpr file
generated with the appropriate energygrps set.
| | |
| _ _ ___,| 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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