Justin, Hope this finds you well. Im curious if you could provide some insight regarding the differences i’m seeing in the alpha and thole values when comparing the GROMACS port of the drudeFF to the charmm version. I don’t see a common ratio coming out when comparing them and wasn’t sure exactly the units gromacs is using for these two parameters.
e.g. BGLC in the charmm version shows: alpha = -0.614 & thole = 2.458 for C1 BGLC in the gromacs version shows: alpha = 0.001006 & thole = 0.7480 for C1 My Best, Guy Dayhoff -- 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.
