git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12352 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2014-08-26 16:44:48 +00:00
parent 107a22b9f3
commit 5b64a67402
2 changed files with 18 additions and 18 deletions

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@ -253,15 +253,15 @@ not exactly conjugate to the positions. As a result the temperature
(computed from the discretized velocities) will be systematically (computed from the discretized velocities) will be systematically
lower than the target temperature, by a small amount which grows with lower than the target temperature, by a small amount which grows with
the timestep. Nonetheless, the distribution of atom positions will the timestep. Nonetheless, the distribution of atom positions will
still be consistent with the target temperature. For molecules containing still be consistent with the target temperature. For molecules
C-H bonds, configurational properties generated with dt = 2.5 fs and containing C-H bonds, configurational properties generated with dt =
tdamp = 100 fs are indistinguishable from dt = 0.5 fs. 2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs.
Because the velocity distribution systematically decreases with increasing Because the velocity distribution systematically decreases with
timestep, the method should not be used to increasing timestep, the method should not be used to generate
generate properties that depend on the velocity distribution, such as properties that depend on the velocity distribution, such as the
the velocity autocorrelation function (VACF). In the above example, the velocity autocorrelation function (VACF). In the above example, the
velocity distribution at dt = 2.5fs generates an average temperature of 220 K, velocity distribution at dt = 2.5fs generates an average temperature
instead of 300 K. of 220 K, instead of 300 K.
</P> </P>
<HR> <HR>

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