[gmx-users] OPLS question
Jee E Rim
jrim at stanford.edu
Wed May 26 00:35:39 CEST 2004
I'm trying to put together a topology for a nicotine analogue molecule using the OPLS forcefield.
Most of the atom types that I need and the force field parameters are already in the OPLS force field, except for a couple of dihedrals. So, I ran a series of single point calculations using Gaussian98 to get the energies of the configuration with the dihedral angles changing from 0 to 360, and am attempting to get the dihedral coefficients by a least-squares fitting to the Ryckaert-Bellemans potential function. Is this a good way to get the dihedral parameters? I'm using the optimized geometry I get from Gaussian, and am just changing the dihedral angles.
The second question is, in the manual it's stated that, with the RB potential, the 1-4 interactions must be excluded, is this also the case when you're using the OPLS force field? And should I also exclude the 1-4 interactions when I'm using the parameters derived as above?
Thanks for your help in advance!
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