ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add code to detect inconistent use of AIREBO/REBO potential files

Browse Source
This commit is contained in:
Axel Kohlmeyer
2018-11-20 13:51:12 -05:00
parent dcffeb546f
commit e51720a2de
5 changed files with 49 additions and 17 deletions
Download Patch File Download Diff File Expand all files Collapse all files

17
doc/src/pair_airebo.txt
View File

@ -36,7 +36,7 @@ pair_style airebo/morse 3.0
pair_coeff * * ../potentials/CH.airebo-m H C :pre
pair_style rebo
pair_coeff * * ../potentials/CH.airebo H C :pre
pair_coeff * * ../potentials/CH.rebo H C :pre
[Description:]
@ -57,7 +57,8 @@ The {rebo} pair style computes the Reactive Empirical Bond Order (REBO)
Potential of "(Brenner)"_#Brenner. Note that this is the so-called
2nd generation REBO from 2002, not the original REBO from 1990.
As discussed below, 2nd generation REBO is closely related to the
initial AIREBO; it is just a subset of the potential energy terms.
initial AIREBO; it is just a subset of the potential energy terms
with a few slightly different parameters
The AIREBO potential consists of three terms:
@ -113,12 +114,12 @@ various dihedral angle preferences in hydrocarbon configurations.
:line
Only a single pair_coeff command is used with the {airebo}, {airebo}
or {rebo} style which specifies an AIREBO or AIREBO-M potential file
with parameters for C and H. Note that the {rebo} style in LAMMPS
uses the same AIREBO-formatted potential file. These are mapped to
LAMMPS atom types by specifying N additional arguments after the
filename in the pair_coeff command, where N is the number of LAMMPS
atom types:
or {rebo} style which specifies an AIREBO, REBO, or AIREBO-M potential
file with parameters for C and H. Note that as of LAMMPS version
15 November 2018 the {rebo} style in LAMMPS uses its own potential
file (CH.rebo). These are mapped to LAMMPS atom types by specifying
N additional arguments after the filename in the pair_coeff command,
where N is the number of LAMMPS atom types:
filename
N element names = mapping of AIREBO elements to atom types :ul