namd/charmm steroid parameterization

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Fri Oct 24 2003 - 11:08:07 CDT

• Next message: Cosmin ROMAN: "tert-butylthiol CHARMM params"
• Previous message: Jim Phillips: "Re: Error Running ubq-get-energy.conf"
• In reply to: Jim Phillips: "Charm++ workshop webcast Oct 20-22"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hello,

Has anyone done or know someone who has been successfull at parameterizing
steriods in charmm or xplor format?

I have been banging my head on one for a week now, only to find out that
the 1-4scaled exclusions are most likely the cause of my frustration (ie
hydrogen atoms from two separate rings have more than 4 bonds between them
but are only 2.8A away from each other in space).

any ideas?
Brian

-- 
*****************************************************************
**Brian Bennion, Ph.D.                                         **
**Computational and Systems Biology Division                   **
**Biology and Biotechnology Research Program                   **
**Lawrence Livermore National Laboratory                       **
**P.O. Box 808, L-448    bennion1_at_llnl.gov                     **
**7000 East Avenue       phone: (925) 422-5722                 **
**Livermore, CA  94550   fax:   (925) 422-6605                 **
*****************************************************************

• Next message: Cosmin ROMAN: "tert-butylthiol CHARMM params"
• Previous message: Jim Phillips: "Re: Error Running ubq-get-energy.conf"
• In reply to: Jim Phillips: "Charm++ workshop webcast Oct 20-22"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:04 CST