[gmx-users] Turning off the electrostatic interactions
temiz+ at pitt.edu
Wed May 17 22:45:56 CEST 2006
was done by Zhou et al. Science V. 305 10 Sep 2004 pp. 1605-1609
both electrostatics and attractive van der Waals turned off using PME
, NPT ensemble.
i suggest you contact the authors
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.
not possible. it would require quite a bit of programming in the PME part.
> 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 V. Fedorov,
> Research Associate.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
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