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added tfac_insert keyword

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14111 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2015-10-13 16:11:13 +00:00
parent 537e951c6d
commit d357a2f44a
1 changed files with 8 additions and 1 deletions
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9
doc/fix_gcmc.txt
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@ -120,7 +120,14 @@ until the atom or molecule center-of-mass is inside the specified region.
If used with "fix_nvt"_fix_nvt.html, the temperature of the imaginary If used with "fix_nvt"_fix_nvt.html, the temperature of the imaginary
reservoir, T, should be set to be equivalent to the target temperature reservoir, T, should be set to be equivalent to the target temperature
used in "fix_nvt"_fix_nvt.html. Otherwise, the imaginary reservoir used in "fix_nvt"_fix_nvt.html. Otherwise, the imaginary reservoir
will not be in thermal equilibrium with the simulation cell. will not be in thermal equilibrium with the simulation cell. Also,
it is important that the temperature used by fix nvt be dynamic,
which can be achieved as follows:
compute mdtemp mdatoms temp
compute_modify mdtemp dynamic yes
fix mdnvt mdatoms nvt temp 300.0 300.0 10.0
fix_modify mdnvt temp mdtemp :pre
Note that neighbor lists are re-built every timestep that this fix is Note that neighbor lists are re-built every timestep that this fix is
invoked, so you should not set N to be too small. However, periodic invoked, so you should not set N to be too small. However, periodic