Correction: tau/pi on the left for the highest value and 5*tau/pi for the 10 x period suggestion above.
On Tue, Apr 21, 2015 at 1:13 PM, Alex <nedoma...@gmail.com> wrote: > I think this can be estimated from a general physical argument. The > absolute max in my opinion should come from > 4*pi*tau = sqrt(m/k), where m is the mass of the lightest restrained > particle in the system, k is the constant you seek, and tau is the > timestep. > The coefficient is four because of the Nyquist theorem. I believe GMX > tests for high vibrational frequencies according to 20*pi*tau on the left > (ten times the period). > > Hope this helps. > > Alex > > > On Tue, Apr 21, 2015 at 1:02 PM, Marcelo Depólo <marcelodep...@gmail.com> > wrote: > >> Hi guys! >> >> Is there a maximum value of Force Constant for Position restraints? >> Reading >> the Manual I could only find the default and the equation to describe it. >> >> Best, >> -- >> Marcelo Depólo Polêto >> Group of Structural Bioinformatics - Center of Biotechnology >> Student of MSc Cell and Molecular Biology - UFRGS (Brazil) >> B.Sc. Biochemistry - University of Viçosa (Brazil) >> -- >> 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.
