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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7844 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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2012-02-27 18:49:13 +00:00
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11
doc/pair_reax.html
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@ -55,6 +55,17 @@ 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.
</P>
<P>IMPORTANT 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
<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, 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
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
</P>
<P>The format of these files is identical to that used originally by van
Duin. We have tested the accuracy of <I>pair_style reax</I> potential
against the original ReaxFF code for the systems mentioned above. You

11
doc/pair_reax.txt
View File

@ -52,6 +52,17 @@ 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.
IMPORTANT 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
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
The format of these files is identical to that used originally by van
Duin. We have tested the accuracy of {pair_style reax} potential
against the original ReaxFF code for the systems mentioned above. You

11
doc/pair_reax_c.html
View File

@ -63,6 +63,17 @@ can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been
tested).
</P>
<P>IMPORTANT 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
<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, 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
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
</P>
<P>The <I>cfile</I> setting can be specified as NULL, in which case default
settings are used. Or a control file can be specified which contains
cutoff values for the ReaxFF potential in addition to some performance

11
doc/pair_reax_c.txt
View File

@ -57,6 +57,17 @@ can use other ffield files for specific chemical systems that may be
available elsewhere (but note that their accuracy may not have been
tested).
IMPORTANT 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
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
The {cfile} setting can be specified as NULL, in which case default
settings are used. Or a control file can be specified which contains
cutoff values for the ReaxFF potential in addition to some performance