Re: [AMBER] Using ff12SB force field in amber10 (David A. Case)

From: H. Chen <chenhang07.gmail.com>
Date: Wed, 12 Sep 2012 09:04:33 +0800

 Thanks David for reply!


> Date: Sun, 9 Sep 2012 17:36:43 -0400
> From: "David A. Case" <case.biomaps.rutgers.edu>
> Subject: Re: [AMBER] Using ff12SB force field in amber10
> To: AMBER Mailing List <amber.ambermd.org>
> Message-ID: <20120909213643.GA11748.biomaps.rutgers.edu>
> Content-Type: text/plain; charset=utf-8
>
> On Sun, Sep 09, 2012, H. Chen wrote:
> >
> > I tried to use ff12SB force field to run amber tutorial A3 in amber10.
> > Everything is fine, however, when I used mm_pbsa.pl from Amber 10 to do
> > decomposition.
> > ?command line: $AMBERHOME/bin/mm_pbsa.pl decomp.in > decomp.log 2>&1?
> > I see an error as the following.
> >
> > bad atom type: 2C
>
> The newer force fields have extra atom types, and it looks like these were
> not anticipated by sander in Amber10. I don't know of any simple way to
> handle this, short of an upgrade.
>
> ...dac
>
>
> *Thanks Dan for reply **
> *
>
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Received on Tue Sep 11 2012 - 18:30:03 PDT
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