Loading doc/pair_reax.html +21 −18 Original line number Diff line number Diff line Loading @@ -22,7 +22,7 @@ </P> <PRE>pair_style reax pair_style reax 10.0 1.0e-5 pair_coeff * * ffield.reax C H O N pair_coeff * * ffield.reax 3 1 2 2 </PRE> <P><B>Description:</B> </P> Loading @@ -39,10 +39,10 @@ used in: <A HREF = "#Strachan_2005">(Strachan et al., 2005)</A>. <P>LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van Duin and co-workers. It contains parameterizations for the following elements: C, H, O, N, S (Si has been temporarily removed). You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. elements: C, H, O, N, S. Si has been temporarily removed. You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. </P> <P>The <I>hbcut</I> and <I>precision</I> settings are optional arguments. If neither is provided, default settings are used: <I>hbcut</I> = 10 (which is Loading Loading @@ -79,22 +79,25 @@ strings (e.g. filename, element names) between C++ and Fortran. directory you are running LAMMPS in. This means you cannot prepend a path to the file in the potentials dir. Rather, you should copy that file into the directory you are running from. If you wish to use another ReaxFF potential file, then name it "ffield.reax" and put in your running dir. another ReaxFF potential file, then name it "ffield.reax" and put it in the directory you run from. </P> <P>In the ReaxFF potential file, near the top, is a section that contains element names, each with a couple dozen numeric parameters. The ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. </P> <P>As an example, if your LAMMPS simulation has 4 atoms types and you want the 1st two to be C, the 3rd to be N, and the 4th to be H, you would use the following pair_coeff command: </P> <PRE>pair_coeff * * ffield.reax 1 1 4 2 ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, though Si has been temporarily removed. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. </P> <P>In the pair_coeff example above, the LAMMPS simulation has 4 atoms types and they are set as follows: </P> <PRE>type 1 = O type 2 = C type 3 = H type 4 = H </PRE> <HR> Loading doc/pair_reax.txt +21 −18 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ precision = precision for charge equilibration :ul pair_style reax pair_style reax 10.0 1.0e-5 pair_coeff * * ffield.reax C H O N :pre pair_coeff * * ffield.reax 3 1 2 2 :pre [Description:] Loading @@ -36,10 +36,10 @@ used in: "(Strachan et al., 2005)"_#Strachan_2005. LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van Duin and co-workers. It contains parameterizations for the following elements: C, H, O, N, S (Si has been temporarily removed). You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. elements: C, H, O, N, S. Si has been temporarily removed. You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. The {hbcut} and {precision} settings are optional arguments. If neither is provided, default settings are used: {hbcut} = 10 (which is Loading Loading @@ -76,22 +76,25 @@ The filename has to be "ffield.reax" and it has to exist in the directory you are running LAMMPS in. This means you cannot prepend a path to the file in the potentials dir. Rather, you should copy that file into the directory you are running from. If you wish to use another ReaxFF potential file, then name it "ffield.reax" and put in your running dir. another ReaxFF potential file, then name it "ffield.reax" and put it in the directory you run from. In the ReaxFF potential file, near the top, is a section that contains element names, each with a couple dozen numeric parameters. The ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. As an example, if your LAMMPS simulation has 4 atoms types and you want the 1st two to be C, the 3rd to be N, and the 4th to be H, you would use the following pair_coeff command: pair_coeff * * ffield.reax 1 1 4 2 :pre ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, though Si has been temporarily removed. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. In the pair_coeff example above, the LAMMPS simulation has 4 atoms types and they are set as follows: type 1 = O type 2 = C type 3 = H type 4 = H :pre :line Loading Loading
doc/pair_reax.html +21 −18 Original line number Diff line number Diff line Loading @@ -22,7 +22,7 @@ </P> <PRE>pair_style reax pair_style reax 10.0 1.0e-5 pair_coeff * * ffield.reax C H O N pair_coeff * * ffield.reax 3 1 2 2 </PRE> <P><B>Description:</B> </P> Loading @@ -39,10 +39,10 @@ used in: <A HREF = "#Strachan_2005">(Strachan et al., 2005)</A>. <P>LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van Duin and co-workers. It contains parameterizations for the following elements: C, H, O, N, S (Si has been temporarily removed). You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. elements: C, H, O, N, S. Si has been temporarily removed. You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. </P> <P>The <I>hbcut</I> and <I>precision</I> settings are optional arguments. If neither is provided, default settings are used: <I>hbcut</I> = 10 (which is Loading Loading @@ -79,22 +79,25 @@ strings (e.g. filename, element names) between C++ and Fortran. directory you are running LAMMPS in. This means you cannot prepend a path to the file in the potentials dir. Rather, you should copy that file into the directory you are running from. If you wish to use another ReaxFF potential file, then name it "ffield.reax" and put in your running dir. another ReaxFF potential file, then name it "ffield.reax" and put it in the directory you run from. </P> <P>In the ReaxFF potential file, near the top, is a section that contains element names, each with a couple dozen numeric parameters. The ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. </P> <P>As an example, if your LAMMPS simulation has 4 atoms types and you want the 1st two to be C, the 3rd to be N, and the 4th to be H, you would use the following pair_coeff command: </P> <PRE>pair_coeff * * ffield.reax 1 1 4 2 ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, though Si has been temporarily removed. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. </P> <P>In the pair_coeff example above, the LAMMPS simulation has 4 atoms types and they are set as follows: </P> <PRE>type 1 = O type 2 = C type 3 = H type 4 = H </PRE> <HR> Loading
doc/pair_reax.txt +21 −18 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ precision = precision for charge equilibration :ul pair_style reax pair_style reax 10.0 1.0e-5 pair_coeff * * ffield.reax C H O N :pre pair_coeff * * ffield.reax 3 1 2 2 :pre [Description:] Loading @@ -36,10 +36,10 @@ used in: "(Strachan et al., 2005)"_#Strachan_2005. LAMMPS provides a ReaxFF potential file in its potentials dir, namely potentials/ffield.reax. Its format is identical to that used by van Duin and co-workers. It contains parameterizations for the following elements: C, H, O, N, S (Si has been temporarily removed). You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. elements: C, H, O, N, S. Si has been temporarily removed. You can use another file in place of it, and ReaxFF files with parameterizations for other elements or for specific chemical systems may be available elsewhere. The {hbcut} and {precision} settings are optional arguments. If neither is provided, default settings are used: {hbcut} = 10 (which is Loading Loading @@ -76,22 +76,25 @@ The filename has to be "ffield.reax" and it has to exist in the directory you are running LAMMPS in. This means you cannot prepend a path to the file in the potentials dir. Rather, you should copy that file into the directory you are running from. If you wish to use another ReaxFF potential file, then name it "ffield.reax" and put in your running dir. another ReaxFF potential file, then name it "ffield.reax" and put it in the directory you run from. In the ReaxFF potential file, near the top, is a section that contains element names, each with a couple dozen numeric parameters. The ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. As an example, if your LAMMPS simulation has 4 atoms types and you want the 1st two to be C, the 3rd to be N, and the 4th to be H, you would use the following pair_coeff command: pair_coeff * * ffield.reax 1 1 4 2 :pre ffield.reax provided with LAMMPS lists 6 elements: C, H, O, N, S, Si, though Si has been temporarily removed. Think of these as numbered 1 to 6. Each of the N indices you specify for the N atom types of LAMMPS atoms must be an integer from 1 to 6. Atoms with LAMMPS type 1 will be mapped to whatever element you specify as the first index value, etc. In the pair_coeff example above, the LAMMPS simulation has 4 atoms types and they are set as follows: type 1 = O type 2 = C type 3 = H type 4 = H :pre :line Loading
