[gmx-users] Two questions.

[Anton Feenstra]

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 
> file????

Yes, feed your trajectory back into 'mdrun -rerun' with a new .tpr file
generated with the appropriate energygrps set.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| 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/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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