Hi, I would generally not bother. You're already modelling something unphysical. What is the consequence for your observations of either an unexpectedly large range of position, or an uncharacteristic distribution of KE?
Mark On Mon., 15 Jul. 2019, 20:13 Alex, <[email protected]> wrote: > Dear Gromacs user, > Using flat-bottom potential I am creating a cubic box (wall) to keep some > of the molecules in a specific region of the box. I wonder if it is matter > how large or small the force constant (k_fb) be as far as the created wall > does the job well? > For instance I just chose the 4184 (Kj mol-1 nm-2) for k_fb with no reason > and it works fine in my case, do you think I should check if any other > smaller k_fb works and use the smaller one? > > Regards, > Alex > -- > 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]. > -- 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].
