AMBER Archive (2005)

Subject: Re: AMBER: strange VDWAALS and EEL energies calculated by pbsa

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 22 2005 - 11:12:15 CDT

On Fri, Apr 22, 2005, Fabien Cailliez wrote:
>
> I have seen strange behavior in pbsa results.
> The VDWAALS energy is always set to 0 and the EEL energy is equal to the
> ERF energy.

This is the expected behavior: the only purpose of the PBSA module in Amber8
is to compute reaction field energies. Use the sander module itself to get
other items.

Arguably, this behavior should be changed in future versions, since it would
simplify many calculations....

....dac

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