Re: [AMBER] Do the Charmm FF parameters apply to Amber?

From: David A Case <>
Date: Sun, 31 Aug 2014 13:56:24 -0400

On Sun, Aug 31, 2014, 张冬冬 wrote:
> I have a question that whether I can directly utilize the Charmm FF
> parameters to complete a parameter file Frcmod in Amber. Such as the
> bond/angle/dihedral force constants...

There is no good way to do this easily. The CHARMM atom types are different
than those for Amber, so you would have to manually identify the correct
correspondence. Then, bond force constants might be transferable, and angles
too, if CHARMM is not using a Urey-Bradley term.

Dihedral parameters from CHARMM will not be of much help (maybe in a very
qualitative sense): these are tightly coupled to electrostatics and LJ
parameters, which generally will be quite different in CHARMM and Amber. This
in turn, implies that the dihedral parameters should be different as well.


AMBER mailing list
Received on Sun Aug 31 2014 - 11:00:02 PDT
Custom Search