Dihedral angle energy in silica block

From: Jindal Shah (jindal.shah_at_gmail.com)
Date: Sun Feb 28 2010 - 21:51:15 CST

Hello NAMD users,

I am trying to minimize a silica block generated from crystobalite crystal
structure.
The force field I am using is that from Lopez and MacKerell. The starting
structure is in highly strained conformation for this FF and the
minimization
fails in the first step step as it cannot generate search direction. The
initial energies
for dihedral angles is 999999999.99. Even if setting all the dihedral
constants K_chi
to zero, I have not been able to get this energy to go to zero. It is
calculated to be
the same as before.

Any suggestions?
Thanks,
Jindal

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:22:46 CST