Dear David,<br>If it is fine, then how can I compare the result with ab inito's? Thanks.<br><br><div><span class="gmail_quote">On 9/5/07, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">
spoel@xray.bmc.uu.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">uki zhu wrote:<br>> Hi, gmx-users,<br>> These days I am trying to do some systems about carbon tubes. And I
<br>> found Total Energy of the system is positive whether Energy<br>> Minimization or MD. The amount of Total Energy is about E03.<br>><br>> For example,<br>> ""<br>> Step Time Lambda
<br>> 5000 5.00000 0.00000<br>><br>> Energies (kJ/mol)<br>> Morse G96Angle Proper Dih. LJ (SR) Coulomb (SR)<br>> 5.92521e+02 9.76865e+02 6.24199e+03
-1.72019e+03 0.00000e+00<br>> Potential Kinetic En. Total Energy Temperature Pressure (bar)<br>> 6.09119e+03 3.32193e+03 9.41312e+03 3.02677e+02 8.29506e-02<br>> ""<br>
> in a log file.<br>><br>> Is anyone who can help me to solve this problem?<br>><br>> Thanks very much.<br>><br>this is not a problem. it is fine.<br><br>--<br>David van der Spoel, Ph.D.<br>Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
<br>Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se">
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