[gmx-users] ffoplsaa and sigma/epsilon values

[Anton Feenstra]

Derrick Guang Yuh Lee wrote:

> dear dr. warren
> 
> from what i have looked at on the gromacs search engine, it appears i can
> calculate appropriate sigma/epsilon values for the ffoplsaa forcefield
> additions by using the c6 and c12 values and rearranging equation 5.1 (p90
> - g3.1.1 manual). if this is correct, than would it be possible to
> calculate the sigma/epsilon values by using the ffgmx's c6/c12 values?
> many thanks for the help.

You could use them as an initial guess, however they will stil be the gmx ff
parameters, which were developed in the gmx ff context. This may or may not
be compatible with the parametrization strategies employed by the people that
built the OPLS ff. Check their papers!


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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