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rpmd_beads
Julien Steffen edited this page May 3, 2023
·
1 revision
rpmd_beads [number] (optional)
default: 1
The number of ring polymer beads to be used for the current calculation. Used in dynamic
, calc_rate
and black_box
.
The default value of 1 denotes a classical calculation.
If more than 1 beads are used, the potential energy and gradient is calculated separately for each replica of the system, resulting in a N-fold more expensive calculation (N=number of beads).
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