NAMD OPLS Parameters

From: Soran (soranjh_at_yahoo.com)
Date: Thu Nov 04 2010 - 16:57:56 CDT

Hello All,

I am using NAMD with the OPLS force filed to simulate THF/Water system. Since
the related parameters are not included in the OPLS toppar files available for
CHARMM/NAMD , I tried to include the original OPLS parameters by myself but I
had a hard time understanding the way the OPLS dihedral and vdw values have
been converted to CHARMM/NAMD formats. For example the available dihedral values
in that toppar file do not match with those of the original OPLS AA force filed:

par_opls_aa.inp : H140 C136 C136 H140 0.1500 3 0.0
OPLS AA (Jorgensen, JACS, 1996) for the same dihedral: V1=0.0 , V2=0.0,
V3=0.318.

Thanks for any helps.

      

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