AMBER Archive (2002)

Subject: RE: problem in PME

From: Kristina Furse (kristina.e.furse_at_vanderbilt.edu)
Date: Tue Nov 12 2002 - 10:43:03 CST

>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?

Thanks,

Kristina

****************************************************
Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
email: kfurse_at_structbio.vanderbilt.edu