diff --git a/potentials/README b/potentials/README index b33c11c6c8..23db18590e 100644 --- a/potentials/README +++ b/potentials/README @@ -4,6 +4,37 @@ description of the "pair_style" and "pair_coeff" commands for details of the file formats and the various styles in LAMMPS that read these files. +IMPORTANT NOTE: These files are provided primarily to demonstrate the +different types of interatomic potentials that LAMMPS supports. Each +file has a header line with a date for when it was added to the LAMMPS +distribution. Also a citation and contact info for the person who +contributed it to LAMMPS (if we remember who that is). This info is +not meant to "guarantee" that the potential is correct. I.e. that the +contributor transcribed the info from the paper correctly or that the +paper itself had no errors. In many cases (but not all), we or other +LAMMPS users have confirmed that when the potential file is used with +the current version of LAMMPS, it reproduces results in the cited +publication. In some cases, this accuracy check may require other +parameters not contained in the potential file to be specified as part +of a LAMMPS simulation, e.g. a distance cutoff. Also, for particular +materials and applications modeled with a pair style coded in LAMMPS, +a different potential file may be more suitable than the one provided +here. For best results when choosing a potential, you should do a +thorough search of published literature and on-line databases such as +the Interatomic Potentials Repository Project (NIST) or the +Knowledgebase of Interatomic Models (KIM). Whatever potential you +choose for your application, you should verify that you have defined +it and are using it correctly in LAMMPS, by comparing with published +results for that potential. + +2nd IMPORTANT NOTE: The DATE field in the first line of each of these +files is printed to the screen and log file when it is read by a +LAMMPS input script. If an updated or corrected version of the same +potential file is later added to the LAMMPS distribution, then a new +DATE will be added to the file. This means you can "diff" an old and +new log file and see that the potential file changed, which could +affect your simulation results. + The prefix of each file indicates the element(s) it is parameterized for. An additional lower-case identification tag may be appended. @@ -11,22 +42,6 @@ Si = Silicon SiC = Silicon and Carbon Au_u3 = Gold universal 3 -For many of the files, comments in the header section give origin and -citation information. Note that these files are provided primarily to -demonstrate the different types of interatomic potentials that LAMMPS -supports. In most cases we have confirmed that when used with the -latest LAMMPS code, it reproduces results in the cited publication. -In some cases, it may be necessary to specify other parameters not -contained in the potential file. Also, for particular -materials and applications, a different potential file may be more -suitable than the one provided here. For best results, users should -do a thorough search of published literature and on-line databases -such as Knowledgebase of Interatomic Models (KIM) and Interatomic -Potentials Repository Project (NIST). -They should then choose the best potential for their -application, and verify that they have defined it correctly in LAMMPS -by comparing with published results for that potential. - The suffix of each file indicates the pair style it is used with: adp ADP angular dependent potential