AMBER Archive (2009)

Subject: Re: [AMBER] Improper dihedrals from .off and .lib files

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Thu Jun 18 2009 - 06:28:40 CDT

On Thu, Jun 18, 2009, Johan Sund wrote:
>
> We are trying to convert amber force field files to Q-format. Can anyone
> explain how to extract improper dihedrals from .off and .lib files?

The off or lib files don't contain any such information. Dihedral angle
*parameters* are contained in parm.dat files (such as parm99.dat). The atoms
involved are determined algorithmically, depending on the covalent bond
structure, and are written down in the prmtop file.

...dac

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