Subject: Ewald in CHARMM

From: Niharendu.Choudhury^at^mail.uh.edu
Date: Wed, 02 Jul 2003 15:38:17 -0500 (CDT)

Hi all,
Thanks to all who answered me earlier.
I am in a new trouble.

I was initially running with following crystal keywords:

Crystal Define Cubic 24.850 24.850 24.850  90.0 90.0 90.0
Crystal Build noperations 0

and energy keywords :

ENERGY ATOM ELEC EWALD KAPPA 0.21  KMAX 4 KSQMAX 27 -
          CUTNB 10.0  CUTIM 10.0 CTOFNB 9.5  VDW SHIFT

it was running fine.

Now I have changed the energy section to the following:

ENERGY ATOM ELEC EWALD KAPPA 0.21  KMAX 4 KSQMAX 27 -
          CUTNB 12.0  CUTIM 12.0 CTOFNB 10  VDW SHIFT

and it is not running. (I have only changed cutnb and ctofnb, crystal section same).

Can anybody tell me why?

Bye
Niharendu Choudhury