From 5b64a67402adafcb0b84d692582b1c1ee9238c29 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 26 Aug 2014 16:44:48 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12352 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_langevin.html | 18 +++++++++--------- doc/fix_langevin.txt | 18 +++++++++--------- 2 files changed, 18 insertions(+), 18 deletions(-) diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html index bc35b2181f..e41023ed7c 100644 --- a/doc/fix_langevin.html +++ b/doc/fix_langevin.html @@ -253,15 +253,15 @@ not exactly conjugate to the positions. As a result the temperature (computed from the discretized velocities) will be systematically lower than the target temperature, by a small amount which grows with the timestep. Nonetheless, the distribution of atom positions will -still be consistent with the target temperature. For molecules containing -C-H bonds, configurational properties generated with dt = 2.5 fs and -tdamp = 100 fs are indistinguishable from dt = 0.5 fs. -Because the velocity distribution systematically decreases with increasing -timestep, the method should not be used to -generate properties that depend on the velocity distribution, such as -the velocity autocorrelation function (VACF). In the above example, the -velocity distribution at dt = 2.5fs generates an average temperature of 220 K, -instead of 300 K. +still be consistent with the target temperature. For molecules +containing C-H bonds, configurational properties generated with dt = +2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs. +Because the velocity distribution systematically decreases with +increasing timestep, the method should not be used to generate +properties that depend on the velocity distribution, such as the +velocity autocorrelation function (VACF). In the above example, the +velocity distribution at dt = 2.5fs generates an average temperature +of 220 K, instead of 300 K.

diff --git a/doc/fix_langevin.txt b/doc/fix_langevin.txt index 6e129c358e..65c64da910 100644 --- a/doc/fix_langevin.txt +++ b/doc/fix_langevin.txt @@ -241,15 +241,15 @@ not exactly conjugate to the positions. As a result the temperature (computed from the discretized velocities) will be systematically lower than the target temperature, by a small amount which grows with the timestep. Nonetheless, the distribution of atom positions will -still be consistent with the target temperature. For molecules containing -C-H bonds, configurational properties generated with dt = 2.5 fs and -tdamp = 100 fs are indistinguishable from dt = 0.5 fs. -Because the velocity distribution systematically decreases with increasing -timestep, the method should not be used to -generate properties that depend on the velocity distribution, such as -the velocity autocorrelation function (VACF). In the above example, the -velocity distribution at dt = 2.5fs generates an average temperature of 220 K, -instead of 300 K. +still be consistent with the target temperature. For molecules +containing C-H bonds, configurational properties generated with dt = +2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs. +Because the velocity distribution systematically decreases with +increasing timestep, the method should not be used to generate +properties that depend on the velocity distribution, such as the +velocity autocorrelation function (VACF). In the above example, the +velocity distribution at dt = 2.5fs generates an average temperature +of 220 K, instead of 300 K. :line