From 1f4b523d6b784a98f07dbcc10959e6130a1449b0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 28 Jun 2013 21:28:15 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10183 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- potentials/MOH.nb3b.harmonic | 20 ++++++++++++++++++++ potentials/MOH.nb3bharmonic | 20 ++++++++++++++++++++ potentials/README | 1 + 3 files changed, 41 insertions(+) create mode 100644 potentials/MOH.nb3b.harmonic create mode 100644 potentials/MOH.nb3bharmonic diff --git a/potentials/MOH.nb3b.harmonic b/potentials/MOH.nb3b.harmonic new file mode 100644 index 0000000000..1c2d2a6244 --- /dev/null +++ b/potentials/MOH.nb3b.harmonic @@ -0,0 +1,20 @@ +# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements +# +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# +# these entries are in LAMMPS "real" units: +# k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms] +# +# format of a single entry (one or more lines): +# element 1 (central atom), element 2, element 3, +# k_theta, theta_0, cutoff +# +# (ijj)-->determines cutoff for i-j distance +# (jik)-->determines k, theta_0 for i-j-k angle term +# +# ielem jelem kelem k theta_0 cutoff + O M M 0.00 0.00 2.80 + O H H 0.00 0.00 1.20 + O M H 6.35 120.00 0.00 + O H M 6.35 120.00 0.00 + diff --git a/potentials/MOH.nb3bharmonic b/potentials/MOH.nb3bharmonic new file mode 100644 index 0000000000..1c2d2a6244 --- /dev/null +++ b/potentials/MOH.nb3bharmonic @@ -0,0 +1,20 @@ +# nb3b/harmonic (nonbonded 3-body harmonic) parameters for various elements +# +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# +# these entries are in LAMMPS "real" units: +# k [kcal/mol/rad^2], theta_0 [degrees], cutoff [Angstroms] +# +# format of a single entry (one or more lines): +# element 1 (central atom), element 2, element 3, +# k_theta, theta_0, cutoff +# +# (ijj)-->determines cutoff for i-j distance +# (jik)-->determines k, theta_0 for i-j-k angle term +# +# ielem jelem kelem k theta_0 cutoff + O M M 0.00 0.00 2.80 + O H H 0.00 0.00 1.20 + O M H 6.35 120.00 0.00 + O H M 6.35 120.00 0.00 + diff --git a/potentials/README b/potentials/README index e2f19a1c28..f7e4add1c9 100644 --- a/potentials/README +++ b/potentials/README @@ -24,6 +24,7 @@ eam.alloy EAM multi-element alloy, DYNAMO setfl format eam.fs Finnis-Sinclair EAM format (single element or alloy) meam modified EAM (MEAM) library and individual elements/alloys meam.spline modified EAM (MEAM) spline potential +nb3b.harmonic nonbonded 3-body harmonic potential reax ReaxFF potential (see README.reax for more info) sw Stillinger-Weber potential tersoff Tersoff potential