From d357a2f44a002fc45d6cecf4085ddacbbd5862a9 Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 13 Oct 2015 16:11:13 +0000 Subject: [PATCH] added tfac_insert keyword git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14111 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_gcmc.txt | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt index e4a0df29cc..e062be7bd1 100644 --- a/doc/fix_gcmc.txt +++ b/doc/fix_gcmc.txt @@ -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 reservoir, T, should be set to be equivalent to the target temperature 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 invoked, so you should not set N to be too small. However, periodic