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Commit 154eb1f8 authored by athomps's avatar athomps
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Updated Adri's contact info

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14784 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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......@@ -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.
......
......@@ -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.
......
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