Hi, In what units does gromacs MD engine treats harmonic bond constants? In the tutorial, there is a hint about fourth-power potential (related to GROMOS-96 FF) which I guess should have a constant in [kJ/mol/nm^4], but not in [kJ/mol/nm^2]. Although it seems by the absolute value that in the existing FFs (.../top/) including GROMOS96 they appear in [kJ/mol/nm^2].
If the own FF is used, in what units should one type the values of k_b in topology file for GROMPP to understand it correctly? My variant is [kJ/mol/nm^2]. Please let me know if I'm true. Thanks. -- Vitaly V. Chaban, Ph.D. http://www-rmn.univer.kharkov.ua/chaban.html -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
