From: Maxim Fedorov (maxim.fedorov_at_ucd.ie)
Date: Wed May 17 2006 - 15:58:07 CDT
Maxim Fedorov wrote:
Does anybody know how to turn off electrostatic interactions (PME)
between two NONBONDED groups keeping the short-range van-der-waals
So, the question is: I have two atomic groups (two different
molecules) and I
would like to switch off ONLY the electrostatic interactions
betweent them during
To avoid any overlapping between these groups I would like to keep
short range nonbonded interactions between them.
And I don't want to change the nonbonded interactions of these groups
with other groups (water molecules, f.e.).
If I would use the cut-off it wouldn't be a problem (I'd cut the e-
interactions on the VDW distance) . But I am using the PME, and it is
not so clear for me how to do such 'selective' switching in that case.
Thank you in advance,
Maxim V. Fedorov,
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