[gmx-users] modify C6 directly in FF using sigma and epsilon

David Mobley dmobley at gmail.com
Thu Apr 5 22:29:23 CEST 2007


> It seems that your best bet is to write that little Perl script to
> convert the whole force field to C6/C12.

It's a little worse than that, since I still need to use the same
combination rules. I'll have to create a new "force field" where I
define all possible pairs of nonbonded interactions explicitly that
has C6 and C12 computed using the original combination rules, but uses
one of the other combination rules aside from 2.

But that's probably what you mean.



> --
> 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
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