Re: cff91 force field in namd + A Question

From: Rowan Hargreaves (s9905222_at_ph.ed.ac.uk)
Date: Wed Aug 25 2004 - 12:06:18 CDT

Hi Ahmet,

Thanks for your response, further to that:

How did you use some of your PCFF parameters in CHARMM?

Don't the CFF forcefields have a different potential form to the CHARMM
forcefield? How did you get around this?

Many thanks,
Rowan

Ahmet Bakan wrote:
> Hi Rowan,
>
>
>
> I have used some parameters from PCFF with CHARMM. I used them for some
> model compounds. I needed to define new atom types and topologies for
> my molecules. NAMD asks for missing parameters at startup, then I
> gathered the from PCFF.
>
>
>
> My question is that, is it planned to implement a module that creates
> topology file for any model compound and ask for parameters that NAMD
> will use.
>
>
>
> Thanks,
>
>
>
> Ahmet
>
>
>
> -----Original Message-----
> From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On
> Behalf Of Rowan Hargreaves
> Sent: Monday, August 23, 2004 2:36 PM
> To: namd-l_at_ks.uiuc.edu
> Subject: namd-l: cff91 force field in namd
>
>
>
> Hi there,
>
>
>
> Does anyone know of a way of implementing the cff91 force field (as
>
> developed by Molecular Simulations Inc.) in NAMD? Or is it only possible
>
> to use the CHARMM force field?
>
>
>
> Many thanks,
>
> Rowan
>
>
>
>
>
> --
>
> ................................................................
>
> Rowan Hargreaves Room 4305 JCMB
>
> School of Physics
>
> The King's Buildings
>
> University of Edinburgh tel: 0131 650 6799
>
> Mayfield Road Edinburgh EH9 3JZ r.hargreaves_at_ed.ac.uk
>
> ................................................................
>
>

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