Dear David, If it is fine, then how can I compare the result with ab inito's? Thanks.
On 9/5/07, David van der Spoel <[EMAIL PROTECTED]> wrote: > > uki zhu wrote: > > Hi, gmx-users, > > These days I am trying to do some systems about carbon tubes. And I > > found Total Energy of the system is positive whether Energy > > Minimization or MD. The amount of Total Energy is about E03. > > > > For example, > > "" > > Step Time Lambda > > 5000 5.00000 0.00000 > > > > Energies (kJ/mol) > > Morse G96Angle Proper Dih. LJ (SR) Coulomb > (SR) > > 5.92521e+02 9.76865e+02 6.24199e+03 -1.72019e+03 > 0.00000e+00 > > Potential Kinetic En. Total Energy Temperature Pressure > (bar) > > 6.09119e+03 3.32193e+03 9.41312e+03 3.02677e+02 > 8.29506e-02 > > "" > > in a log file. > > > > Is anyone who can help me to solve this problem? > > > > Thanks very much. > > > this is not a problem. it is fine. > > -- > David van der Spoel, Ph.D. > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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