[AMBER] Thole screening in sander

From: Diddo Diddens <d.diddens.uni-muenster.de>
Date: Wed, 14 Apr 2010 16:31:23 +0200 (CEST)

Dear all,

I would like to use Thole screening in sander as it is implemented for the
AMOEBA force field, but with another common force field. I found the following
mail from the developer's mailing list


When I set ipol=2, no polarization energy is calculated. Also when I look at
the source code I don't find any screening function in the subroutines
short_ene_dip, nb_adjust_dipole or do_14_dipole.
The Amber10 license was purchased in October 2008. Was the Thole screening
implemented in AMBER afterwards? If so, would it be possible to obtain the new
parts of the respective source code or could someone tell me in which
subroutine the screening function has to be implemented?

Kind regards,

Diddo Diddens

AMBER mailing list
Received on Wed Apr 14 2010 - 08:00:03 PDT
Custom Search