[gmx-users] energy_excl in vacuum.

xieyh at hkusua.hku.hk xieyh at hkusua.hku.hk
Sat May 21 14:30:19 CEST 2005

Dear users:

I encountered a very strange thing when simulating in vacuum.

Firstly, I do a simulation in water with some pairs of energy_excl, and the
result is very reasonable. However, everything is the same, when I do such
simulation in vacuum, the result is almost one order smaller than theoretical

I actually can not find out the reason. Does anybody do simulations in vacuum,
also with energy_excl? Whether there are some special requests under such kind
of case?


Xie Yinghong
Hong Kong Univ.

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