[gmx-users] help about opls-aa for thiophene
schlesi at uni-mainz.de
Thu Dec 6 12:11:35 CET 2012
Have a look there:
"virtualchemistry.org" is a really nice site (from David van der Spoel,
and others i think), which has many paramters for solvents for the GAFF
and OPLS force field. And also Physical properties for these.
> C4H4S. Thiophene is common compound . it seems oplss-aa does not have the
> parameters for it (such
> as dihedral angle).
> Any expert of opls-aa forcefield can help with ff parameters for thiophene?
> Thanks very much!
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