Dear all, I would like to simulate cyclohexane using Drude FF in GROMACS. I've seen that the topology is already available in CHARMM-DrudeFF and I would like to transfer it to GROMACS. However, I don't know how to calculate the charge of Drude particle, which is required by topology in GROMACS. Does anyone know how to do it?
Atomic polarizability can be described by equation: alpha = (q_D)^2/k, where k = 418400 kJ/(mol*nm^2) and alpha is given in CHARMM topology (i.g. for O in glycine alpha=0.000651 nm^3). However, when I try to calculate the charge I always get a wrong result. Is this question which I should use or there is something more which I don't take under consideration? With kind regards, Tomasz K. Piskorz -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
