Langevin process in NAMD tutorial

From: yi jiang (jy.namd_at_gmail.com)
Date: Mon Oct 11 2010 - 11:14:22 CDT

Dear all,

I am a new to NAMD and have a basic question about the Langevin process in
NAMD tutorial.

I noticed in example 3 (1-3-box), both PME and Langevin process are
activated in the configuration file "ubq_wb_eq.conf". However, according to
what I understand, it seems that people just need one of the two methods to
do MD.

Which one is actually used in the example? Or they are used to deal with
different problems?

I will be very appreciated if there is someone answer this basic question
explicitly.

Thank you for your attention.

Yi Jiang

--------------------------------
Graduate student
Department of Mathematical Sciences
University of Wisconsin Milwaukee
Milwaukee, WI 53211

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