Dear all: I would like to use the User specified Potential Function to implement in Gromacs the modified force field from Winkler et al. [Journal of Chemical Physics, Vol. 120, No. 1, (2004) pp: 384-393] but I'm not sure I understand very well how this feature works in Gromacs for LJ type force fields. I expect, from Manual Gromacs 3.3 Page 142 (Paragraph 7.3.11 Tables), one can specify tables with f(r), g(r) and h(r) for every possible pair of atom types in the system, but the documentation in Gromacs 3.3 does not say much for Buckingham type force field. Examples in GMXLIB are for LJ types only.
Does anybody know if the g(r) and h(r) for a Buckingham type force field will be used in the following way or not? U(r_ij) = A_ij*Exp[-B_ij*g(r_ij)] - C_ij/[h(r_ij)^6] With A_ij, B_ij and C_ij read from the topology file. Warm regards, Adama $$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Adama Tandia Modeling & Simulation Corning INC SP TD 01-01 Corning NY 14831 USA Tel: 607 248 1036 Cell: 607 206 3158 Fax: 607 974 3405 www.corning.com $$$$$$$$$$$$$$$$$$$$$$$$$$$$$ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
