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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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