dear all,
When I display the result from a simulation run (trajectory file) of a
molecule dimer, I can see that one molecule is outside the water
molecules box like an image .
For example I obtain:
first of the simulation: X1 is one molecule , X2 is the other molecule
of the dimer
_________________
| |
| X1 |
| X2 |
|________________|
During the simulation the dimer is :
__________________
| |
|X1 |
| |X2
|_________________|
Do the interaction energies could be the same than:
___________________
| |
|X1 |
|X2 |
|__________________|
using the periodic boundary conditions ????
Thanks
PB
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Pascal Bonnet pascal_at_qorws1.uab.es
Unitat Quimica Organica and Institut de Chimie Organique et Analytique
Facultat de Ciences UFR Sciences - UPRES-A 6005
Universitat Autonoma de Barcelona Rue de Chartres - BP 6759
08193 Bellaterra (SPAIN) 45067 ORLEANS CEDEX 2 - France
Tel: 34935811266 Tel: 0238494577
Fax: 34935811265
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Received on Mon Oct 09 2000 - 11:58:11 PDT
