examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table

including all input and documentation files
This commit is contained in:
schererc
2022-06-01 16:34:10 +02:00
parent e8d9bf0507
commit 95a979c657
7 changed files with 9 additions and 9 deletions

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@ -1,10 +1,10 @@
Example for pair style sw/3b/table
Example for pair style sw/angle/table
This example contains all required input files for the simulation of CG SPC/E water with
the user pair style sw/3b/table, as well as a run.sh script.
the user pair style sw/angle/table, as well as a run.sh script.
To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_3b_table.h and pair_sw_3b_table.cpp.
To run the example, you have to compile LAMMPS with the MANYBODY package, including pair_sw_angle_table.h and pair_sw_angle_table.cpp.
Running the simulation, you will reproduce results of the following publication:
@ -22,11 +22,11 @@ of 1000 CG water molecules, an input file (spce.in) and a (modified) Stillinger-
The lammps input file contains the lines specifying the pair style and coefficients:
- pair_style hybrid/overlay table linear 1200 sw/3b/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/3b/table
- pair_style hybrid/overlay table linear 1200 sw/angle/table - use a combination of pair style table with 1200 linear table entries and the pair style sw/angle/table
- pair_coeff 1 1 table table_CG_CG.txt VOTCA - set the table name and keyword for the pair_style table
- pair_coeff * * sw/3b/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/3b/table
- pair_coeff * * sw/angle/table spce.sw type - set the name of the Stillinger-Weber file for the pair style sw/angle/table
A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/3b/table is only used to calculate the three-body forces.
A hybrid pair style is used, where pair forces are calculated as a tabulated interaction (table_CG_CG.txt) and the pair style sw/angle/table is only used to calculate the three-body forces.
Therefore, in the Stillinger-Weber file all parameters refering to two-body interactions are set to zero.
As explained in the documentation of this pair style, the .sw file contains the additional lines refering to the tabulated angular potential:

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@ -9,12 +9,12 @@ read_data spce.data
#hybrid pair style consisting of
#pair_style table to read in CG pair potential
#pair_style sw/table for tabulated sw interactions
pair_style hybrid/overlay table linear 1200 sw/3b/table
#pair_style sw/angle/table for sw interactions with tabulated angular potential
pair_style hybrid/overlay table linear 1200 sw/angle/table
#pair coefficients
pair_coeff 1 1 table table_CG_CG.txt VOTCA
pair_coeff * * sw/3b/table spce.sw type
pair_coeff * * sw/angle/table spce.sw type
#nvt run with nose-hoover thermostat
#time coupling of 100 ts for thermostat