diff --git a/potentials/README b/potentials/README index 66cd30524ed21eb2081248bf2a19f7e7c749d395..b33c11c6c83b22ae2104ef42c8ae71677ead76b0 100644 --- a/potentials/README +++ b/potentials/README @@ -12,7 +12,20 @@ SiC = Silicon and Carbon Au_u3 = Gold universal 3 For many of the files, comments in the header section give origin and -citation information. +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: @@ -28,7 +41,6 @@ eam.alloy EAM multi-element alloy, DYNAMO setfl format eam.fs Finnis-Sinclair EAM format (single element or alloy) edip EDIP potential for silicon-based materials eim embedded-ion method (EIM) potential -nb3d.harmonic non-bonded 3-body harmonic potential lcbop LCBOP long-range bond-order potential meam modified EAM (MEAM) library and individual elements/alloys meam.spline modified EAM (MEAM) spline potential