[gmx-users] Re: gmx-users Digest, Vol 51, Issue 70

Alan alanwilter at gmail.com
Thu Jul 17 22:46:36 CEST 2008

Hi Erik,

Despite ffamber seems more developed for GMX, can you tell us if
pdb2gmx (for next release) is also working for amber or we still need
to tweak the pdb input file (Nxxx and Cxxx terms, CYN etc.)?

Many thanks in advance,

> Date: Thu, 17 Jul 2008 21:49:56 +0200
> From: "Erik Lindahl" <lindahl at cbr.su.se>
> Subject: [gmx-users] Re: CHARMM FF
> To: "Roland Schulz" <roland at utk.edu>
> Cc: gmx-users at gromacs.org
> Message-ID:
>        <65992e240807171249r5ac9acf0u8c44000fca7e88e5 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> Hi Roland,
> We have it working with pdb2gmx, but not CMAP yet, but we're working on
> integrating that. I'll see what I can do about pushing things into CVS when
> I'm back from vacation in two weeks!
> Cheers,
> Erik
> On Thu, Jul 17, 2008 at 6:57 PM, Roland Schulz <roland at utk.edu> wrote:
>> Hi all,
>> who has the CHARMM FF working with Gromacs? I heard that Erik's group has
>> something working. Is this correct? My impression is that all force terms
>> are supported in the CVS version including CMAP. But obviously converting
>> the files in the itp format is not trivial. Which converters do you use?
>> I think it would be great to extend the CHARMM FF page
>> http://wiki.gromacs.org/index.php/CHARMM to be in a similar way as the
>> Amber FF site is, so that not everyone is reinventing the wheel. I'm welcome
>> to help in that effort.
>> Of course in the long run it should be done by the new pbd2gmx but my
>> impression is that it will still take quite a long time.
>> Roland

Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.

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