Heating in NPT

From: Pellegrini Eric (ericpellegrini_at_yahoo.fr)
Date: Mon Sep 19 2011 - 07:44:04 CDT

Hi all, I use NAMD to perform MD on a dmpc lipid bilayer. In my simulation protocol, I would like to include a heating step (under NPT with langevin piston condition). I introduced the following lines in my (much longer actually) configuration file: ... reassigntemp          0 reassignfreq          10000 reassignincr          10.0 reassignhold          300 ... langevin              on langevintemp          300 ... langevinpiston        on langevinpistontemp    300 ... run 100000 When plotting temperature, every 10000 steps, the temperature drops down from 300 to 10K, then from 300 to 20K and so on ... I would rather expect something like a plateau every 10000 steps, the first one at 10K, the second one at 20K and so on until 300K. I think that is because of langevintemp and langevinpistontemp options that are set to a fixed temperature. Is there a way in NAMD to tell langevin heat and pressure controllers to follow the increasing temperature ? thanks for your help bye Eric

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:49 CST