AMBER Archive (2006)

Subject: Re: AMBER: converting from parm to parm7 & L-J coeff A and B

From: Raffaella D'Auria (rdauria_at_uci.edu)
Date: Sat Jul 22 2006 - 10:55:56 CDT

Hello,

Thanks for your reply. What I have is an old parm file and w/out the input
that was feeded to leap to generate it. I have gone manually inside the
old parm file to get all of the crucial information (I think) but there
are few inconsistencies that I was hoping to work out by converting the
file.

In this regard, to try and rebuid the frcmod file, can anybody please
remind me how to go from the Lennard Jones r and epsilon parameters to the
A and B coefficients?

Thanks again :)

Raffaella.

On Sat, 22 Jul 2006, Carlos Simmerling wrote:

> there is information in the parm7 files that is not in the
> old ones. the best way is to just rerun leap on your old
> leap input.
>
> Raffaella D'Auria wrote:
>
> >Hello All,
> >
> >I was wondering if anyone is aware of a way to convert an old parm.top
> >file into the new parm7 format. I guess tleap should have something to do
> >with it...
> >
> >Any hints would be gretly apprecitated!
> >
> >Thanks :)
> >
> >Raffaella.
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____________________________________________________________________
Raffaella D'Auria, PhD | e_mail: rdauria_at_uci.edu
Department of Chemistry |
3218 Natural Sciences 1 | ph. n.: 949-824-9921
University of California, Irvine |
____________________________________________________________________
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