From: Ahmet Bakan (abakan_at_ku.edu.tr)
Date: Fri May 14 2004 - 16:59:15 CDT
Hi Ivan,
There are some papers on development of COMPASS force field which may help
you.
"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.
Regards,
Ahmet
==========ABC==========
Ahmet Bakan
Chemistry, Junior
Koc University
abakan_at_ku.edu.tr
ICQ #86167698
http://home.ku.edu.tr/~abakan
-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf
Of ivan.vinogradov_at_utoronto.ca
Sent: Friday, May 14, 2004 9:30 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Calculating parameters.
Hello All,
Would it be possible to calculate force field parameters for a novel
structure
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 - 15:38:39 CST