[gmx-users] continuous energy increase in NVT and NVE simulations

jampani srinivas jampanis at gmail.com
Fri Apr 2 04:38:02 CEST 2010

Dear All,

I am running MD simulation with TIP4P water and OPLS force field in NVT and
NVE. I have noticed a continuous energy increase in both NVE and NVT
simulations when i freeze a selected portion of my system. Recently i had
problem with temperature coupling, Berk has sent me a file which has solved
the problem of generating zero nrdf value. Now when i run the simulation
with two temperature coupling groups(one is for frozen and second one is for
non frozen) i have noticed the energy is continuously increasing. Even if i
don't use the temperature coupling similar observation was made. Can anybody
help me why it is happening?

Thanks in advance

J. Srinivasa Rao
Post-doctoral Research Associate
C/o Prof. Luis R Cruz Cruz
Computational Biophysics Group
Department of Physics
Drexel University
3141 Chestnut St
Philadelphia, PA 19104, USA.
Ph:  Off:     215-895-1989
       Mob:  704-706-4191
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100401/3f51b52e/attachment.html>

More information about the gromacs.org_gmx-users mailing list