Re: AMBER: a question

From: David A. Case <>
Date: Tue, 21 Dec 2004 14:07:51 -0800

On Tue, Dec 21, 2004, Germ?n Sciaini wrote:

> I?m trying to build a rigid molecule of ammonia and I have problems when I
> try to link all H atoms and do shake. shake does not work with H-H bond...

It may be that trying to shake all 6 edges of the ammonia tetrahedron (3 NH
bonds + 3 HH bonds) leads to too many interlocking requirements. Ideally,
you would want to adapt the matrix routine setlep() [in fastst.f] to handle
the ammonia situation, but this is probably not trivial. I don't know if
there is any simpler workaround, however.

.....good luck...dac
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Tue Dec 21 2004 - 22:53:00 PST
Custom Search