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explain that the computed force in python pair is force/r same as in Pair:single()

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Axel Kohlmeyer
2022-01-03 10:12:38 -05:00
parent 8c95a8db23
commit 90726ca088
2 changed files with 28 additions and 28 deletions
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38
doc/src/Modify_pair.rst
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@ -12,24 +12,24 @@ includes some optional methods to enable its use with rRESPA.
Here is a brief description of the class methods in pair.h:
+---------------------------------+-------------------------------------------------------------------+
| compute | workhorse routine that computes pairwise interactions |
+---------------------------------+-------------------------------------------------------------------+
| settings | reads the input script line with arguments you define |
+---------------------------------+-------------------------------------------------------------------+
| coeff | set coefficients for one i,j type pair |
+---------------------------------+-------------------------------------------------------------------+
| init_one | perform initialization for one i,j type pair |
+---------------------------------+-------------------------------------------------------------------+
| init_style | initialization specific to this pair style |
+---------------------------------+-------------------------------------------------------------------+
| write & read_restart | write/read i,j pair coeffs to restart files |
+---------------------------------+-------------------------------------------------------------------+
| write & read_restart_settings | write/read global settings to restart files |
+---------------------------------+-------------------------------------------------------------------+
| single | force and energy of a single pairwise interaction between 2 atoms |
+---------------------------------+-------------------------------------------------------------------+
| compute_inner/middle/outer | versions of compute used by rRESPA |
+---------------------------------+-------------------------------------------------------------------+
+---------------------------------+---------------------------------------------------------------------+
| compute | workhorse routine that computes pairwise interactions |
+---------------------------------+---------------------------------------------------------------------+
| settings | reads the input script line with arguments you define |
+---------------------------------+---------------------------------------------------------------------+
| coeff | set coefficients for one i,j type pair |
+---------------------------------+---------------------------------------------------------------------+
| init_one | perform initialization for one i,j type pair |
+---------------------------------+---------------------------------------------------------------------+
| init_style | initialization specific to this pair style |
+---------------------------------+---------------------------------------------------------------------+
| write & read_restart | write/read i,j pair coeffs to restart files |
+---------------------------------+---------------------------------------------------------------------+
| write & read_restart_settings | write/read global settings to restart files |
+---------------------------------+---------------------------------------------------------------------+
| single | force/r and energy of a single pairwise interaction between 2 atoms |
+---------------------------------+---------------------------------------------------------------------+
| compute_inner/middle/outer | versions of compute used by rRESPA |
+---------------------------------+---------------------------------------------------------------------+
The inner/middle/outer routines are optional.