>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?
Well, that depends on what the reported data actually is to whether you can actually make the comparison. Is it for exactly the same system with the same forcefield? Is it for the entire system or for per molecule? Catch ya, Dr. Dallas Warren Lecturer Department of Pharmaceutical Biology and Pharmacology Victorian College of Pharmacy, Monash University 381 Royal Parade, Parkville VIC 3010 [EMAIL PROTECTED] +61 3 9903 9524 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
