diff --git a/doc/pair_reax.txt b/doc/pair_reax.txt index 497c7908746e414fcb819e4a96e5803050644531..dd142d8d53ab70fc0c9355aad86ba188440add52 100644 --- a/doc/pair_reax.txt +++ b/doc/pair_reax.txt @@ -52,16 +52,16 @@ value other than "ffield.reax" will be rejected (see below). LAMMPS provides several different versions of ffield.reax in its potentials dir, each called potentials/ffield.reax.label. These are documented in potentials/README.reax. The default ffield.reax -contains parameterizations for the following elements: C, H, O, N, S. +contains parameterizations for the following elements: C, H, O, N. NOTE: We do not distribute a wide variety of ReaxFF force field files with LAMMPS. Adri van Duin's group at PSU is the central repository for this kind of data as they are continuously deriving and updating -parameterizations for different classes of materials. You can visit -their WWW site at -"http://www.engr.psu.edu/adri"_http://www.engr.psu.edu/adri, register -as a "new user", and then submit a request to their group describing -material(s) you are interested in modeling with ReaxFF. They can tell +parameterizations for different classes of materials. You can submit +a contact request at the Materials Computation Center (MCC) website +"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc, +describing the material(s) you are interested in modeling with ReaxFF. +They can tell you what is currently available or what it would take to create a suitable ReaxFF parameterization. diff --git a/doc/pair_reax_c.txt b/doc/pair_reax_c.txt index 7b3db737760cd067fd7215fb79035b2d5f7460ba..95d39759be2902e6775be5bd1bfa9bde78a42ed6 100644 --- a/doc/pair_reax_c.txt +++ b/doc/pair_reax_c.txt @@ -51,7 +51,7 @@ a package. LAMMPS provides several different versions of ffield.reax in its potentials dir, each called potentials/ffield.reax.label. These are documented in potentials/README.reax. The default ffield.reax -contains parameterizations for the following elements: C, H, O, N, S. +contains parameterizations for the following elements: C, H, O, N. The format of these files is identical to that used originally by van Duin. We have tested the accuracy of {pair_style reax/c} potential @@ -63,11 +63,11 @@ tested). NOTE: We do not distribute a wide variety of ReaxFF force field files with LAMMPS. Adri van Duin's group at PSU is the central repository for this kind of data as they are continuously deriving and updating -parameterizations for different classes of materials. You can visit -their WWW site at -"http://www.engr.psu.edu/adri"_http://www.engr.psu.edu/adri, register -as a "new user", and then submit a request to their group describing -material(s) you are interested in modeling with ReaxFF. They can tell +parameterizations for different classes of materials. You can submit +a contact request at the Materials Computation Center (MCC) website +"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc, +describing the material(s) you are interested in modeling with ReaxFF. +They can tell you what is currently available or what it would take to create a suitable ReaxFF parameterization.