anisotropic pressure control

From: Maxim Igaev (maxim.igaev_at_Biologie.Uni-Osnabrueck.DE)
Date: Wed Nov 26 2014 - 02:48:51 CST

Dear NAMD users,

I'd like to perform anisotropic pressure control simulations to
stretch/compress my system using the protocol published by Luan and
Aksimentiev (Phys. Rev. Lett., 2008). Although I understand the theory
behind it (Martyna et al., 1994), I haven't found any information on
how to do this technically in the NAMD config file. Am I overlooking
something? The standard Nose-Hoover Langevin piston pressure control
allows one to only control the total pressure, but not single
components of the pressure tensor.

I would appreciate any help!



Maxim Igaev, M.Sc.

Department of Neurobiology

University of Osnabrueck

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:23:04 CST