diff --git a/doc/pair_reax_c.html b/doc/pair_reax_c.html index 54d3afb47f..b16c0ccb51 100644 --- a/doc/pair_reax_c.html +++ b/doc/pair_reax_c.html @@ -105,9 +105,10 @@ See the fix qeq/reax 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) 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 ). +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 @@ -219,11 +220,11 @@ atoms. Linear interpolation is used for estimation. (default value = 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 diff --git a/doc/pair_reax_c.txt b/doc/pair_reax_c.txt index a1f222fc4c..029e4ff89c 100644 --- a/doc/pair_reax_c.txt +++ b/doc/pair_reax_c.txt @@ -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