Subject: help in Macromodel

From: weizhuang <[email-masked]>
Date: Tue, 9 Apr 2002 12:01:29 -0400

Hi,

in Macromodel Version 7.0, while I run the "dynamics", I choose the solvent 
as "CHCL3", then I need to choose dielectric constant, is it the dielectric 
constant of chcl3 or the dielectric constant needed in the running of Delphi? 
or is it something else?

another thing is, also in the dynamics, I choose "distence constraint", I 
want to know are the two atoms I chosed be constraint by a high potential 
well or are they just simply connected by a spring?

regards

---

From: John Shelley <[email-masked]>
Date: Tue, 9 Apr 2002 09:36:34 -0700 (PDT)

Hi,

> constant of chcl3 or the dielectric constant needed in the running of Delphi? 

Specify a dielectric constant of 1.  The dielectric constant for CHCL3 is
built into the solvent model itself.

> well or are they just simply connected by a spring?

It uses a spring.

         Regards,
                 John C. Shelley
                 Senior Scientist
                 Schrodinger, Inc.