Re: [gmx-users] shift the LJ potential
Hi, On Mon, Oct 9, 2017 at 5:26 PM Faezeh Pousanehwrote: > Hi Mark, > > I have a given function for pseudo hard-sphere potential, There's no ability for GROMACS to support a true hard-sphere potential, because for such potentials the force is always zero or undefined. which has > different powers than LJ and a constant. I have to insert the constant in > order to properly define the cut-off for my hard spheres. > I just realized that I can use "user-specified potential". I guess I can > include the constant there, yes? > Yes, if anything is possible, then that's what you should do. > One more thing, I need to have my own particles, spheres with a diameter > "a". How can I have them in gromacs? > You'd need to write that code ;-) Mark > On Oct 9, 2017 3:44 PM, "Mark Abraham" wrote: > > Hi, > > Shifting the potential doesn't affect the sampling - only the forces do. > How does that affect what you're thinking of? > > Mark > > On Mon, Oct 9, 2017 at 3:14 PM Faezeh Pousaneh > wrote: > > > Hi, > > > > I would like to shift the LJ interaction between my particle by a > constant, > > (to remove attraction), how can I change the function? > > > > > > Best regards > > -- > > 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. > > > -- > 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. > -- > 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. > -- 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.
Re: [gmx-users] shift the LJ potential
Hi Mark, I have a given function for pseudo hard-sphere potential, which has different powers than LJ and a constant. I have to insert the constant in order to properly define the cut-off for my hard spheres. I just realized that I can use "user-specified potential". I guess I can include the constant there, yes? One more thing, I need to have my own particles, spheres with a diameter "a". How can I have them in gromacs? On Oct 9, 2017 3:44 PM, "Mark Abraham"wrote: Hi, Shifting the potential doesn't affect the sampling - only the forces do. How does that affect what you're thinking of? Mark On Mon, Oct 9, 2017 at 3:14 PM Faezeh Pousaneh wrote: > Hi, > > I would like to shift the LJ interaction between my particle by a constant, > (to remove attraction), how can I change the function? > > > Best regards > -- > 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. > -- 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. -- 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.
Re: [gmx-users] shift the LJ potential
Hi, Shifting the potential doesn't affect the sampling - only the forces do. How does that affect what you're thinking of? Mark On Mon, Oct 9, 2017 at 3:14 PM Faezeh Pousanehwrote: > Hi, > > I would like to shift the LJ interaction between my particle by a constant, > (to remove attraction), how can I change the function? > > > Best regards > -- > 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. > -- 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.
[gmx-users] shift the LJ potential
Hi, I would like to shift the LJ interaction between my particle by a constant, (to remove attraction), how can I change the function? Best regards -- 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.