Re: omit non-bonded energy in Amber 6

From: Laurent Chiche <chiche_at_cbs.univ-montp1.fr>
Date: Fri 15 Dec 2000 09:27:07 +0100

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
Received on Fri Dec 15 2000 - 00:27:07 PST
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