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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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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 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 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 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 :line