<div>Dear All,</div>
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<div>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?</div>
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<div>Thanks in advance</div>
<div>Srinivas.<br clear="all"><br>-- <br>*********************************************<br>J. Srinivasa Rao <br>Post-doctoral Research Associate<br>C/o Prof. Luis R Cruz Cruz<br>Computational Biophysics Group<br>Department of Physics<br>
Drexel University<br>3141 Chestnut St<br>Philadelphia, PA 19104, USA.<br>Ph: Off: 215-895-1989<br> Mob: 704-706-4191<br>Web:<a href="http://jsrao.web.officelive.com/default.aspx">http://jsrao.web.officelive.com/default.aspx</a><br>
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