Hi all,<br><br>I have some questions about the gromacs:<br><br>1. I simualted a pure small molecule system. All the simulation is ok. But when I use g_energy to calculate the energy of bond, angle, lj, and coloumb, it gives the following energy. The energies is much bigger, about 50-100 times bigger than the reported data. What's wrong?
<br><br>Statistics over 5000001 steps [ 0.0000 thru 5000.0000 ps ], 6 data sets<br><br>Energy Average RMSD Fluct. Drift Tot-Drift<br>-------------------------------------------------------------------------------
<br>Bond 2869.13 93.6564 93.6562 0.000137548 0.687742<br>Angle 7303.46 140.13 140.13 0.000189867 0.949334<br>Ryckaert-Bell. 3326.2 97.6245 97.6161
-0.000890977 -4.45489<br>LJ-(SR) -7616.62 138.684 138.67 -0.00138166 -6.90831<br>Coulomb-(SR) -22763.2 138.465 138.238 -0.00549019 -27.451<br>Potential -64743
219.54 219.203 -0.00842365 -42.1182<br><br>2. I used the "isotropic!!" pressure coupling, but at the end of the .log file (in the average section), it says:<br><br> Pressure (bar)<br> -2.64364e+01 3.71622e+01
3.00738e+00<br> 3.71622e+01 1.32932e+01 -2.49814e+01<br> 3.00738e+00 -2.49814e+01 1.61609e+01<br><br>The Pxx, Pyy, Pzz are not equal. Why?<br><br clear="all">Sincerely yours,<br>**********************************************
<br>Baofu Qiao, PhD<br>Frankfurt Institute for Advanced Studies<br>Max-von-Laue-Str. 1<br>60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529<br>**********************************************