AMBER Archive (2004)

Subject: Re: AMBER: intramolecular energies

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Mon Sep 27 2004 - 20:55:41 CDT

Sorry, I mistyped it. It should be intermolecular, not intramolecular.
Anal doesn't seem to have PME. I guess I could calculate intra first and
subtract it from the total energy calculated with PME to get the
intermolecular energies. Is this correct?

David A. Case wrote:
> On Mon, Sep 27, 2004, Guanglei Cui wrote:
>
>>I'm looking at calculating intramolecular energies for a periodic system
>>(organic fluid) with PME.
>
>
> If you just want to analyze intramolecular energies, why not use anal?
> That should give you what you want, with no coding needed.
>
> ...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu