[gmx-users] Re: PME, LIE and charged systems

David spoel at xray.bmc.uu.se
Thu Mar 17 20:31:14 CET 2005

On Thu, 2005-03-17 at 16:54 +0000, John Simms wrote:
> Hi David/All,
> This is probably naive and i am sorry for going on about it. Can i adjust the colomb parameters from PME to cutoffs in the .mdp file, re-do a .tpr file and use the re-run option of mdrun to obtain the charge interactions between the different groups? 
In principle yes. You can also do it with PME, however, search the list.

> Cheers
> John 
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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://xray.bmc.uu.se/~spoel

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