AMBER Archive (2005)

Subject: Re: AMBER: AMBER frcmod+off input vs. prep input

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Jun 07 2005 - 12:58:06 CDT

> MY QUESTION: Is there a practical difference between
> the use of .frcmod+.off files and the use of a prep
> input file to introduce novel nucleotide parameters to
> xleap? Both methods appear to be equivalent.

The only parameters in prepin are charges. The atom types
in prepin index the ff parameters in frcmod/parm.dat files.

prepin is mostly equivalent to .off which has additional
info such as 'connect' atoms and residue type (solvent etc.)

So you need a frcmod for novel bond/angle/torsion/improper/vdw/mass
parameters in any case.

Bill
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