Hi, On Mon, Jan 4, 2016 at 9:48 AM Pallavi Banerjee < pallavis...@students.iiserpune.ac.in> wrote:
> Thank you for your reply, Mark! I have now thought of modifying my input > potential, that is, making changes to the tabulated form of potential. Yes, this is what you need to do if somehow you know you need a tabulated interaction and force-switch. But I can't imagine why you know this, and are also considering potential-switch... I > don't really understand the difference between the algorithms of > force-switch and potential-switch. Does force-switch algorithm directly act > on the forces without making changes to the potential? No, to model actual physics, one should be the derivative of the other. ;-) > Is the > potential-switch function the integrated form of the force-switch function > or is it different altogether? > Different altogether, as you can see at http://manual.gromacs.org/documentation/5.1.1/user-guide/mdp-options.html#van-der-waals. (I would regard the fact that there's no documentation of the functional form of the potential-switch as its own terrible warning...) Mark > > Many Thanks! > > -Pallavi Banerjee > -- > 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.
