Subject: CCL:small molecule conformational analysis using charmm

From: [email-masked]
Date: Mon, 7 Oct 2002 19:42:44 -0500

CHARMM Users on the CCL,

     Does anyone have any charmm scripts for gas phase conformational analysis
of small molecules that they would
like to share ?

     Specifically, I am looking for:

1)  Automatic detection of dihedral angles.  I need a script which can be
easily automated for processing hundreds of small
molecules in background without using a GUI (e.g, QUANTA).

2)  Elimination of duplicate structures (clustering) within a user-specified
RMS dev.

3)  Minimization, storage of energies, and calculation of relative energies

4)  User specified number of structures allowed, and maximum energy window
allowed.

     Thank  you,
     Jim Metz

James T. Metz, Ph.D.
Research Investigator Chemist

GPRD R46Y AP10-2
Abbott Laboratories
100 Abbott Park Road
Abbott Park, IL  60064-6100
U.S.A.

Office (847) 936 - 0441
FAX    (847) 935 - 0548

[email-masked]