AMBER Archive (2008)

Subject: Re: AMBER: Ewald error estimate

From: David A. Case (case_at_scripps.edu)
Date: Wed May 07 2008 - 10:57:03 CDT

On Wed, May 07, 2008, ???????????? wrote:
>

> I found a rather high van der Waals (VDWAALS and 1-4 VDW) energy although
> after minimising the entire system.

I don't see anything amiss in any of the results you posted. You need to be
more specific about what you think the problem is. What do you think the vdW
energies should be, and why?

....dac

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