[gmx-users] Maximum Force constant for Position Restraints
nedomacho at gmail.com
Wed Apr 22 08:37:56 CEST 2015
David, that's exactly right. For every timestep value, one can derive the
appropriate upper limit for the restraint constant in a somewhat
physically sound manner.
I am just not entirely sure what was the purpose of the initial question, because
for "infinite" restraint constant, I'd just freeze the particle.
Actually, come to think of it, my Planck time estimate for Mother
Nature's timestep in vibrating bonds is probably incorrect. Effective bond length over the speed
of light is more like it. :)
DvdS> But it boils down to that if you make the force constant very large you
DvdS> need to make the time step short too which may not be what you want.
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