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

[jampani srinivas]

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
Srinivas.

-- 
*********************************************
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
Web:http://jsrao.web.officelive.com/default.aspx
**********************************************
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