AMBER Archive (2003)

Subject: multiple timesteps

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Fri May 02 2003 - 17:41:51 CDT

Hi amber users,

I read some references on the use of multiple timesteps methods to speed
up MD calculations. It seems that it is not advisable to use these methods
with the NPT ensemble. Is this a general requirement, no matter what MD
package is used (amber, charmm, NAMD) one should not use MTS with NPT not
even during production?
I would appreciate your comments.

Thank you,
Ioana