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
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