[gmx-users] how to transform the opls torsional angles parameter to Ryckaert-Bellemans form
pwnbabel at chem.iitb.ac.in
Thu Mar 17 14:22:56 CET 2005
Refer to page-62 of the gromacs manual.
Dept. Of Chemistry
On Tue, 15 Mar 2005, [gb2312] zjim wrote:
> Hi everybody
> i was trying to transform the opls torsional angles parameter to Ryckaert-Bellemans form according to the formula(4.60) in gromacs 3.2 manu. Unfortunately,
> the coefficients V1 V2 V3 is known while V0 not. So i could not achieve such a transform and came for help, Is there some people who can help me, please give some advice.
> thank you in advance!
> Zhou Jin ming
> Shanghai Institute of Organic Chemistry
> Computational Chemistry Lab
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