Hi....
I want to introduce OPLS force field parameters in NAMD for my MD simulation system. How can I use OPLS parameters in NAMD version?. For CHARMM force field parameters, we are using paraTypeCharmm ON (key word). Is there any key word for OPLS. And I have read NAMD mail list for the same problem, they suggested to use following functions
vdwGeometricSigma yes
parameters par_opls_aa_modified.inp
paraTypeCharmm on
If i use the same functions, how could NAMD read dihydrals of OPLS (OPLS equation is given in attached image). Please kindly help
The keyword " vdwGeometricSigma" provides the proper Lennard-Jones parameter combining rule for the OPLS force field, while the parameter file must contain all the parameters needed.
Good luck!
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