[gmx-users] 1,4 electrostatic interactions
spoel at xray.bmc.uu.se
Fri Apr 29 21:32:57 CEST 2005
On Fri, 2005-04-29 at 10:46 -0700, Jee E Rim wrote:
> Is there a way to scale the 1,4 electrostatic interactions for a certain set
> of atoms only? The [pairtypes] section is only for 1,4 LJ interactions,
> Another question is, if I have certain pairs defined in the [pairtypes]
> section, and I set FudgeQQ to be say, 0.5, will the 1,4 electrostatic
> interactions between the pairs defined in [pairtypes] also be scaled by 0.5,
> or does it only apply to the pairs that are generated by gromacs?
This is for all pairs. The only way to modify individual scaling is to
add additional pair interaction on the same pair (doubling the
> Thanks in advance,
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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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