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provide example for how to set Tdamp correctly to 100 timesteps for all choices of unit

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Axel Kohlmeyer 2018-11-16 16:27:47 -05:00
parent a66384cfea
commit 0264edfcec
1 changed files with 6 additions and 1 deletions
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7
doc/src/fix_nh.txt
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@ -123,7 +123,12 @@ of {Tdamp}. If {Tdamp} is too small, the temperature can fluctuate
wildly; if it is too large, the temperature will take a very long time
to equilibrate. A good choice for many models is a {Tdamp} of around
100 timesteps. Note that this is NOT the same as 100 time units for
most "units"_units.html settings.
most "units"_units.html settings. A simple way to ensure this, is
via using an "immediate variable"_variable.html expression accessing
the thermo property 'dt', which is the length of the time step. Example:
fix 1 all nvt temp 300.0 300.0 $(100.0*dt) :pre
:line