[gmx-users] Turning off the electrostatic interactions with PME
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 17 21:48:55 CEST 2006
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
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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