[gmx-users] Turning off the electrostatic interactions

[Alpay Temiz]

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 

cheers 
alpay 
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. 
> 
> 
> 
> Maxim V. Fedorov,
> 
> Research Associate.
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


------------------------------

_______________________________________________
gmx-users mailing list
gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users


End of gmx-users Digest, Vol 25, Issue 70
*****************************************