AMBER Archive (2008)

Subject: RE: AMBER: a link for Amber ff ported to Charmm

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Sat Jul 19 2008 - 17:28:24 CDT

You also need to turn on AMBER's electrostatic scaling in place of CHARMM's.

See fcm/consta.fcm

##IF AMBER
C Note: This value provides compatibility with electrostatics in AMBER
      PARAMETER (CCELEC=332.0522173D0)

Good luck,
Ross

> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of Adrian Roitberg
> Sent: Saturday, July 19, 2008 3:11 PM
> To: amber_at_scripps.edu
> Subject: Re: AMBER: a link for Amber ff ported to Charmm
>
> Alan,
> One associated comment,
>
> Even if you could implement the amber-style force fields into charmm,
> remember please that charmm's default for the scaling of the 1-4
> non-bonded interactions is different than amber's !
>
> Unless this is is taken care somewhere in charmm or its input, you will
> get different answers than 'canonical' amber.
>
> a.
>
>
> Alan wrote:
> > Thanks a lot Dave.
> >
> > I am not kidding, I was doing exactly this prior your mention but link
> > to Kluada's was saying 'access not allowed' and could only see it in
> > Google cache.
> >
> > Fortunately it's back apparently. Many thanks again.
> >
> > Alan
> >
> > On Sat, Jul 19, 2008 at 7:29 PM, David A. Case <case_at_scripps.edu> wrote:
> >> On Sat, Jul 19, 2008, Alan wrote:
> >>> I tried some googling without much success. Can someone point me links
> >>> referencing amber ff (94, 99 etc.) written in charmm format for charmm
> >>> of course.
> >>>
> >>> I know that with amberTools comes cornell (amber94) for charmm, but a
> >>> link and other possible ff ported would be really interesting for me.
> >> Go here: http://www.glue.umd.edu/~jbklauda/research/download.html
> >>
> >> (I got this from http://ambermd.org, by following the "using the Amber
> force
> >> field in CHARMM" link).
> >>
> >> ...dac
> >>
> >> -----------------------------------------------------------------------
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> >
> >
> >
>
> --
> Dr. Adrian E. Roitberg
> Associate Professor
> Quantum Theory Project
> Department of Chemistry
>
> Senior Editor. Journal of Physical Chemistry
> American Chemical Society
>
> University of Florida PHONE 352 392-6972
> P.O. Box 118435 FAX 352 392-8722
> Gainesville, FL 32611-8435 Email adrian_at_qtp.ufl.edu
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