AMBER Archive (2007)

Subject: Re: AMBER: Topology file problem in TI !

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 08 2007 - 09:59:22 CST

On Thu, Mar 08, 2007, Pradipta Bandyopadhyay wrote:
>
> But since, leap is complaining the charge of the perturbed state is
> non-integral, I can't save the topology file.

I don't understand this: leap might print a warning about charges, but that in
itself would not keep it from saving a prmtop file.

...dac

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