Hello everyone here! Currently I want to define a user-defined potentials for the purpose of doing molecular dynamics by interaction between certain atoms only. So I'm giving up the all-atom simulation and so the previously defined potentials in Gromacs which comprehensively includes interaction between all atoms. I have looked up "tabulated potential" in the manual and also the suggested document, neither of them actually helps the situation. As I am trying to use potentials from another paper which is much more complicated than the form of l-j potentials. Is there any way that I can redefined the form of the potentials? Or I have to turn my potentials into the form of l-j potentials introduced in the documents then input my own parameters?
Anyone had experience with this is greatly appreciated. Kevin -- View this message in context: http://gromacs.5086.x6.nabble.com/User-defined-Potentials-in-Gromacs-tp5014810.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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 [email protected].
