[gmx-users] Turning off the electrostatic interactions with PME

[Maxim Fedorov]

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 groups (two different molecules) and I 
would like
to switch off the ONLY 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 this 'selective' switching in that case.


Thank you in advance,

Maxim. 



Maxim V. Fedorov,

Research Associate.