RE: problem in PME

From: Kristina Furse <>
Date: Tue 12 Nov 2002 10:43:03 -0600

>Setting ntb=1 implies you have a periodic simulation, not a vacuum. My
>recollection was that we also recommended using sander_classic for vacuum
>calculations in Amber 6. You can get things to work in sander (check the
>instructions or the mail archives carefully), but this was less efficient
>than running the calculation with sander_classic.

Does the same hold true for sander in Amber 7? Would it be better to continue
using sander_classic in Amber 6 for vacuum calculations?



Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
Received on Tue Nov 12 2002 - 08:43:03 PST
Custom Search