RE: Calculating parameters.

From: Ahmet Bakan (
Date: Fri May 14 2004 - 16:59:15 CDT

Hi Ivan,

There are some papers on development of COMPASS force field which may help
"COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase
ApplicationssOverview with Details on Alkane and Benzene Compounds, H. Sun"
I had tried to generate and guess some parameters for a urea structure, I
got very poor results.
Now, I retrieve the parameters that I need from papers on development of
Polymer Consistent Force Field.
I think you can find most of the quadratic parameters there.

Ahmet Bakan
Chemistry, Junior
Koc University
ICQ #86167698

-----Original Message-----
From: [] On Behalf
Sent: Friday, May 14, 2004 9:30 PM
Subject: namd-l: Calculating parameters.

Hello All,

Would it be possible to calculate force field parameters for a novel
from ab initio calculations found in the literature?
Is there a good resource describing the procedure?
Any help would be much appreciated.

Sincerely, Ivan.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:36 CST