Loading doc/pair_reax.html +11 −13 Original line number Diff line number Diff line Loading @@ -15,10 +15,10 @@ </P> <PRE>pair_style reax hbcut hbnewflag tripflag precision </PRE> <UL><LI>hbcut = hydrogen-bond cutoff (distance units) <LI>hbnewflag = use old or new hbond function style (0 or 1) <LI>tripflag = apply stabilization to all triple bonds (0 or 1) <LI>precision = precision for charge equilibration <UL><LI>hbcut = hydrogen-bond cutoff (optional) (distance units) <LI>hbnewflag = use old or new hbond function style (0 or 1) (optional) <LI>tripflag = apply stabilization to all triple bonds (0 or 1) (optional) <LI>precision = precision for charge equilibration (optional) </UL> <P><B>Examples:</B> </P> Loading Loading @@ -62,15 +62,13 @@ 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>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are optional arguments. If neither is provided, default settings are used: <I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all settings must be specified. <P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are optional arguments. If none are provided, default settings are used: <I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all of the settings must be specified. </P> <P>Two examples using <I>pair_style reax</I> are provided in the examples/reax sub-directory, along with corresponding examples for Loading doc/pair_reax.txt +11 −13 Original line number Diff line number Diff line Loading @@ -12,10 +12,10 @@ pair_style reax command :h3 pair_style reax hbcut hbnewflag tripflag precision :pre hbcut = hydrogen-bond cutoff (distance units) hbnewflag = use old or new hbond function style (0 or 1) tripflag = apply stabilization to all triple bonds (0 or 1) precision = precision for charge equilibration :ul hbcut = hydrogen-bond cutoff (optional) (distance units) hbnewflag = use old or new hbond function style (0 or 1) (optional) tripflag = apply stabilization to all triple bonds (0 or 1) (optional) precision = precision for charge equilibration (optional) :ul [Examples:] Loading Loading @@ -59,15 +59,13 @@ can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been tested). The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are optional arguments. If neither is provided, default settings are used: {hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use new hbond function style), {tripflag} = 1 (apply stabilization to all triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all settings must be specified. The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are optional arguments. If none are provided, default settings are used: {hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use new hbond function style), {tripflag} = 1 (apply stabilization to all triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all of the settings must be specified. Two examples using {pair_style reax} are provided in the examples/reax sub-directory, along with corresponding examples for Loading Loading
doc/pair_reax.html +11 −13 Original line number Diff line number Diff line Loading @@ -15,10 +15,10 @@ </P> <PRE>pair_style reax hbcut hbnewflag tripflag precision </PRE> <UL><LI>hbcut = hydrogen-bond cutoff (distance units) <LI>hbnewflag = use old or new hbond function style (0 or 1) <LI>tripflag = apply stabilization to all triple bonds (0 or 1) <LI>precision = precision for charge equilibration <UL><LI>hbcut = hydrogen-bond cutoff (optional) (distance units) <LI>hbnewflag = use old or new hbond function style (0 or 1) (optional) <LI>tripflag = apply stabilization to all triple bonds (0 or 1) (optional) <LI>precision = precision for charge equilibration (optional) </UL> <P><B>Examples:</B> </P> Loading Loading @@ -62,15 +62,13 @@ 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>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are optional arguments. If neither is provided, default settings are used: <I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all settings must be specified. <P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are optional arguments. If none are provided, default settings are used: <I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all of the settings must be specified. </P> <P>Two examples using <I>pair_style reax</I> are provided in the examples/reax sub-directory, along with corresponding examples for Loading
doc/pair_reax.txt +11 −13 Original line number Diff line number Diff line Loading @@ -12,10 +12,10 @@ pair_style reax command :h3 pair_style reax hbcut hbnewflag tripflag precision :pre hbcut = hydrogen-bond cutoff (distance units) hbnewflag = use old or new hbond function style (0 or 1) tripflag = apply stabilization to all triple bonds (0 or 1) precision = precision for charge equilibration :ul hbcut = hydrogen-bond cutoff (optional) (distance units) hbnewflag = use old or new hbond function style (0 or 1) (optional) tripflag = apply stabilization to all triple bonds (0 or 1) (optional) precision = precision for charge equilibration (optional) :ul [Examples:] Loading Loading @@ -59,15 +59,13 @@ can use other ffield files for specific chemical systems that may be available elsewhere (but note that their accuracy may not have been tested). The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are optional arguments. If neither is provided, default settings are used: {hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use new hbond function style), {tripflag} = 1 (apply stabilization to all triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all settings must be specified. The {hbcut}, {hbnewflag}, {tripflag}, and {precision} settings are optional arguments. If none are provided, default settings are used: {hbcut} = 6 (which is Angstroms in real units), {hbnewflag} = 1 (use new hbond function style), {tripflag} = 1 (apply stabilization to all triple bonds), and {precision} = 1.0e-6 (one part in 10^6). If you wish to override any of these defaults, then all of the settings must be specified. Two examples using {pair_style reax} are provided in the examples/reax sub-directory, along with corresponding examples for Loading
