Dear all, I am using GROMACS-4.6.5 for studying gas hydrates and related systems. A useful order parameter which indicates water to hydrate transition is the F4 order parameter where F4 is related to the H--O--O--H dihedral angle for a pair of water molecules
Exact expression for F4 can be found in Phys. Chem. Chem. Phys., 2015, 17, 9509-9518. The g_hydorder tool in GROMACS refers to an order parameter different in definition from the F4 parameter. (P.-L. Chau and A.J. Hardwick, Mol. Phys., 93, (1998), 511-518.) It is found that F4 parameter is very frequently used in several works on gas hydrates done using GROMACS (including the PCCP article mentioned above). I was wondering whether it is possible for any version of GROMACS to compute the value of F4 for my system (water + gas molecules). If not I guess I would have to write a program to do the same. Please comment. Regards, Sujith. -- 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.