[gmx-users] Change only one atom pair VdW interaction
gauravchopra at gmail.com
Fri Mar 6 09:06:54 CET 2009
I wanted to know if one can change the VdW epsilon for just one atom pair.
If suppose my system has only carbons, hydrogen and oxygen and if I just
want to change the epsilon for C-O interaction for VdW without effecting
anything else, i.e. not changing C-C interaction for the oplsaa forcefield,
is there a way to do this without modifying the code? As epsilon_H = 0, the
only thing which will be effected by changing epsilon_C would be C-O and C-C
interaction, but I do not want to change C-C interaction but only C-O
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