AMBER Archive (2003)

Subject: Re: Polarizable simulation2

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 01 2003 - 15:49:39 CST


On Tue, Apr 01, 2003, Lepsa wrote:

> I have run into problems when minimizing hydrogens in a polarizable FF
> (ff02).
>
> const.V, no SHAKE, belly minimization of hydrogens

You can't do this. These force fields require shake to be on, since the
H-atoms have no intrinsic LJ potentials, and can fuse into other atoms if
the bond lengths are allowd to vary.

..hope this helps...dac

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ==================================================================