From: Ahmet Bakan (abakan_at_KU.EDU.TR)
Date: Wed Aug 25 2004 - 10:53:59 CDT

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
................................................................