From: Maxim Fedorov (maxim.fedorov_at_ucd.ie)
Date: Wed May 17 2006 - 15:58:07 CDT
Maxim Fedorov wrote:
Dear all,
Does anybody know how to turn off electrostatic interactions (PME)
between two NONBONDED groups keeping the short-range van-der-waals
terms unchanged.
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
MD run.
To avoid any overlapping between these groups I would like to keep
the
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.
Maxim V. Fedorov,
Research Associate.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:04 CST