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Hi,<br><br>I moved this to the user list, so it will be of use to others.<br><br>I have no clue what you are trying to do, what groups you are accelerating or freezing.<br>So we can't help you without further information.<br>Setting up simulations with frozen groups, accelerate groups or different coupling<br>temperatures is tricky and will in most cases destroy energy conservation.<br><br>Berk<br><br><hr id="stopSpelling">Date: Wed, 21 Apr 2010 10:41:25 -0400<br>Subject: Fwd: [Bug 404] energy increase in nvt and nve simiulations<br>From: jampanis@gmail.com<br>To: gmx3@hotmail.com<br><br>Dear Berk,<br><br>Thanks for the reply, based on the suggestions of Justin from
Mailing list i have tried the simulation in the following way.<br><br>1.
I have removed the<a name="12820cca65690a12_neq"> "acc_grps"</a> option<br>2.
I have used<a name="12820cca65690a12_egexcl"> "energygrp_excl" to avoid
interaction between non frozen-frozen and frozen-frozen.<br>
<br>Still i have seen some velocity to the frozen atoms (i have printed
velocities from trajectory) and drift in the energy.<br><br>3. I also
switched of PBC and used</a><a name="12820cca65690a12_el"> "coulombtype</a><a name="12820cca65690a12_egexcl"> = different options here" In this case
i observed that some of the water molecules try to escape from the
system.<br>
<br><br>But i am not clear about center of mass motion. Should i allow
to change center of mass with</a> "comm_mode<a name="12820cca65690a12_egexcl"> = No" option?<br><br>Could you please
let me know if you want more details about this? I am still struggling
with running this simulation.<br>
<br>Thanks for your kind help<br>Srinivas.</a><br><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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