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Updated defaults for bond and hbond cutoffs in reax/c

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8302 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2012-06-15 16:59:04 +00:00
parent bb37265a85
commit e442279660
2 changed files with 12 additions and 10 deletions
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11
doc/pair_reax_c.html
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@ -105,9 +105,10 @@ See the <A HREF = "fix_qeq_reax.html">fix qeq/reax</A> command for details.
</P>
<P>Using the optional keyword <I>lgvdw</I> with the value <I>yes</I> turns on
the low-gradient correction of the ReaxFF/C for long-range
London Dispersion, as described in the "(Liu)" paper. Force field
London Dispersion, as described in the <A HREF = "#Liu">(Liu)</A> paper. Force field
file <I>ffield.reax.lg</I> is designed for this correction, and is trained
for several energetic materials (see "Liu"). When using lg-correction,
for several energetic materials (see <A HREF = "#Liu">Liu</A> ).
When using lg-correction,
recommended value for parameter <I>thb</I> is 0.01, which can be set in
the control file. Note: Force field files
are different for the original or lg corrected pair styles, using
@ -219,11 +220,11 @@ atoms. Linear interpolation is used for estimation. (default value =
writes into the partial energies file. (default value = 0)
</P>
<P>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
regarding the bonded interactions. (default value = 4)
regarding the bonded interactions. (default value = 5.0)
</P>
<P>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
bond interactions.(default value = 0 - means no hydrogen bonds are
present)
bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen
bonds)
</P>
<P>bond_graph_cutoff: is the threshold used in determining what is a
physical bond, what is not. Bonds and angles reported in the

11
doc/pair_reax_c.txt
View File

@ -99,9 +99,10 @@ See the "fix qeq/reax"_fix_qeq_reax.html command for details.
Using the optional keyword {lgvdw} with the value {yes} turns on
the low-gradient correction of the ReaxFF/C for long-range
London Dispersion, as described in the "(Liu)" paper. Force field
London Dispersion, as described in the "(Liu)"_#Liu paper. Force field
file {ffield.reax.lg} is designed for this correction, and is trained
for several energetic materials (see "Liu"). When using lg-correction,
for several energetic materials (see "Liu"_#Liu ).
When using lg-correction,
recommended value for parameter {thb} is 0.01, which can be set in
the control file. Note: Force field files
are different for the original or lg corrected pair styles, using
@ -213,11 +214,11 @@ energy_update_freq: Denotes the frequency (in number of steps) of
writes into the partial energies file. (default value = 0)
nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
regarding the bonded interactions. (default value = 4)
regarding the bonded interactions. (default value = 5.0)
hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
bond interactions.(default value = 0 - means no hydrogen bonds are
present)
bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen
bonds)
bond_graph_cutoff: is the threshold used in determining what is a
physical bond, what is not. Bonds and angles reported in the