[gmx-users] 1-4 LJ Scaling factor
spoel at xray.bmc.uu.se
Mon Jun 14 06:34:00 CEST 2004
On Mon, 2004-06-14 at 02:26, David Cerutti wrote:
> In a follow-up to a recent email I posted here, all I now need is the
> scaling factor for 1-4 LJ interactions in gromacs. Does anyone know what
> that is? I could probably just use 1.0 and get perfectly reasonable
> results, but it's the last possible pitfall I can see in the protocol I've
> been hammering out.
Depends on the force field.
For OPLS it is 0.5 on LJ, and 1 on Coulomb
For GROMOS there is no factor, but a reduced C12 for *some*
For AMBER it is still different...
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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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