git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12352 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -253,15 +253,15 @@ not exactly conjugate to the positions. As a result the temperature
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(computed from the discretized velocities) will be systematically
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lower than the target temperature, by a small amount which grows with
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the timestep. Nonetheless, the distribution of atom positions will
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still be consistent with the target temperature. For molecules containing
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C-H bonds, configurational properties generated with dt = 2.5 fs and
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tdamp = 100 fs are indistinguishable from dt = 0.5 fs.
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Because the velocity distribution systematically decreases with increasing
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timestep, the method should not be used to
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generate properties that depend on the velocity distribution, such as
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the velocity autocorrelation function (VACF). In the above example, the
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velocity distribution at dt = 2.5fs generates an average temperature of 220 K,
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instead of 300 K.
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still be consistent with the target temperature. For molecules
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containing C-H bonds, configurational properties generated with dt =
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2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs.
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Because the velocity distribution systematically decreases with
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increasing timestep, the method should not be used to generate
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properties that depend on the velocity distribution, such as the
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velocity autocorrelation function (VACF). In the above example, the
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velocity distribution at dt = 2.5fs generates an average temperature
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of 220 K, instead of 300 K.
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</P>
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<HR>
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@ -241,15 +241,15 @@ not exactly conjugate to the positions. As a result the temperature
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(computed from the discretized velocities) will be systematically
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lower than the target temperature, by a small amount which grows with
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the timestep. Nonetheless, the distribution of atom positions will
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still be consistent with the target temperature. For molecules containing
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C-H bonds, configurational properties generated with dt = 2.5 fs and
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tdamp = 100 fs are indistinguishable from dt = 0.5 fs.
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Because the velocity distribution systematically decreases with increasing
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timestep, the method should not be used to
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generate properties that depend on the velocity distribution, such as
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the velocity autocorrelation function (VACF). In the above example, the
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velocity distribution at dt = 2.5fs generates an average temperature of 220 K,
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instead of 300 K.
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still be consistent with the target temperature. For molecules
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containing C-H bonds, configurational properties generated with dt =
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2.5 fs and tdamp = 100 fs are indistinguishable from dt = 0.5 fs.
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Because the velocity distribution systematically decreases with
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increasing timestep, the method should not be used to generate
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properties that depend on the velocity distribution, such as the
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velocity autocorrelation function (VACF). In the above example, the
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velocity distribution at dt = 2.5fs generates an average temperature
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of 220 K, instead of 300 K.
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:line
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