[gmx-users] direction_periodic

herz alexander.herz at mytum.de
Fri Oct 2 09:45:42 CEST 2009


I want to pull the diamonds with more or less exactly the speed I give
for the pulling without the massive noise
(in gromacs 3.3 this worked using afm type pulling, after some
equilibration the slabs settled to an almost constant
pull speed without soo much fluctuation using the same parameters I use
noew for umbrella).
So I tried using a constraint rather than umbrella, which alwas crashes
at the first step (even if I did some equilibration
using umbrella pulling beforehands).

So how can I achieve a pull speed which is about constant 0.01 nm/ps and
with fluctuations less than 10% of this speed?


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