Re: The algorithm of nose hoover langevin pressure control

From: Giovanni Bellesia (gbellesia_at_chem.ucsb.edu)
Date: Fri Aug 24 2007 - 00:21:50 CDT

Hi,
the following comes from the NAMD User's guide:

"The Langevin piston Nose-Hoover method in NAMD is a combination of the
Nose-Hoover constant pressure method as described in GJ Martyna, DJ
Tobias and ML Klein, "Constant pressure molecular dynamics algorithms",
J. Chem. Phys 101(5), 1994, with piston fluctuation control implemented
using Langevin dynamics as in SE Feller, Y Zhang, RW Pastor and BR
Brooks, "Constant pressure molecular dynamics simulation: The Langevin
piston method", J. Chem. Phys. 103(11), 1995."

Those papers contain all the details regarding the two methods.

Giovanni
> Can anyone tell where can I get the code of the algorithm for nose
> hoover langevin piston pressure control? Is there an option for
> choosing nose hoover only?
>
> Also when I use nose hoover langevin piston, I got pressure
> fluctuations sometimes from negative to positive values. Is that normal?
>
> Thanks,
>
> Wei Zhang

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:20:32 CST