AMBER Archive (2006)

Subject: Re: AMBER: use_pme=0 problem

From: David A. Case (case_at_scripps.edu)
Date: Fri May 26 2006 - 12:34:39 CDT

On Thu, May 25, 2006, luckyang_at_gmail.com wrote:

> I also tried to use eedmeth=5, but I find that using
> eedmeth = 5 or 1 gives me slightly different Evdw. From the manual I thougt
> this flag has nothing to do with VDW energy.

Weird. Again, use the verbose option to split things up. Do you have a
different number of pairs? Is the difference with the vdw long-range
correction? As the manual says, the eedmeth=4,5 options were designed for
non-periodic simulations, so there may be something odd going on when they are
used with ntb=1 (perhaps something related to nbflag and skinnb, that control
nonbonded updates.)

...dac

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