git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12352 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
@ -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>
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
|
|
||||||
|
|||||||
Reference in New Issue
Block a user