Hi, I am trying to implement parameters for boron because I am simulating a carborane (cluster molecules of CH and BH units). This corresponds to a plastic crystal phase and the shape is a icosahedra cage. In this kind of phase, the molecules are arranged within a lattice, but they do not have restriction in the reorientational motion. Besides, they have correlation time in ps second. I found these parameters for boron(J. Chem. Phys., Vol. 105, No. 6, 8 August 1996) and I simulate 100ns of this lattice. I also calculated the relaxation time, and they reproduce the experimental results. The problem is the energy, because the potential energy is positive. How can I explain the positive values for the potential energy? Do you think the problem is in the bond an angle force constant?
Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Bond 7447.87 6 131.939 33.4159 (kJ/mol) Angle 31032.8 5.2 143.546 35.5282 (kJ/mol) LJ-14 7099.96 0.1 13.6658 0.68167 (kJ/mol) Coulomb-14 21583.6 0.79 14.3526 4.48213 (kJ/mol) LJ (SR) -11617.4 68 162.056 -426.317 (kJ/mol) LJ (LR) -984.104 4.5 10.6753 -27.9057 (kJ/mol) Coulomb (SR) -56.6116 5.6 20.1478 -29.6642 (kJ/mol) Coul. recip. 1529.99 11 27.2492 -60.9081 (kJ/mol) Potential 56036.1 77 273.483 -470.687 (kJ/mol) Cheer Hernan ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
