AMBER Archive (2000)

Subject: Re: omit non-bonded energy in Amber 6

From: Laurent Chiche (chiche_at_cbs.univ-montp1.fr)
Date: Fri Dec 15 2000 - 02:27:07 CST

Pornthep Sompornpisut wrote :
 
> Is there any ways to turn off either the electrostatic
> energy calculations or the vdW energy calculations or
> both in sander module?

Check the section TWO of the SANDER manual:
"weight change information".
Using the ELEC or VDW variables you can modify the
relative weight of the electrostatic or the van der
Waals terms, and do exactly what you want.
I am wondering however in which case turning off the
van der Waals interactions may be useful ?
hope this helps
Laurent