AMBER Archive (2003)

Subject: nscm

From: Kristina Furse (kristina.e.furse_at_vanderbilt.edu)
Date: Tue Jan 14 2003 - 18:21:52 CST

Hi all,

I've been running a large explicit simulation on a protein with periodic
boundary conditions, PME, and the works for almost 2ns, now, with nscm=0
(turning off removal of translational center of mass movement) the whole time.
It has just been brought to my attention that that was probably a bad idea.
Are there long term implications for not using nscm? Would it be advisable to
turn it on now, midstream, or would it be better to handle any translational
drift with post-processing? (I say midstream, but I only intend to collect for
another 500-700 ns.)

Thanks,

Kristina

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