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