AMBER Archive (2004)

Subject: Re: AMBER: bond constraints in nmode

From: David A. Case (case_at_scripps.edu)
Date: Wed Sep 15 2004 - 11:03:09 CDT

On Wed, Sep 15, 2004, richard dimelow wrote:

> I was wondering if you can constrain the bonds involving hydrogens when
> using nmode to search for transition states or normal modes. Thanks in
> advance.

No...the nmode program doesn't implement SHAKE or any other constraint
algorithm.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu