diff --git a/doc/pair_buck_coul.html b/doc/pair_buck_coul.html new file mode 100644 index 0000000000000000000000000000000000000000..bad45aeaff07c95ac06f6d5501b1e85a8c79249a --- /dev/null +++ b/doc/pair_buck_coul.html @@ -0,0 +1,160 @@ +<HTML> +<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> +</CENTER> + + + + + + +<HR> + +<H3>pair_style buck/coul command +</H3> +<P><B>Syntax:</B> +</P> +<PRE>pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) +</PRE> +<UL><LI>flag_buck = <I>long</I> or <I>cut</I> + +<PRE> <I>long</I> = use Kspace long-range summation for the dispersion term 1/r^6 + <I>cut</I> = use a cutoff +</PRE> +<LI>flag_coul = <I>long</I> or <I>off</I> + +<PRE> <I>long</I> = use Kspace long-range summation for the Coulombic term 1/r + <I>off</I> = omit the Coulombic term +</PRE> +<LI>cutoff = global cutoff for Buckingnham (and Coulombic if only 1 cutoff) (distance units) + +<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units) +</UL> +<P><B>Examples:</B> +</P> +<PRE>pair_style buck/coul cut off 2.5 +pair_style buck/coul cut long 2.5 4.0 +pair_style buck/coul long long 2.5 4.0 +pair_coeff * * 1 1 +pair_coeff 1 1 1 3 4 +</PRE> +<P><B>Description:</B> +</P> +<P>The <I>buck/coul</I> style computes a Buckingham potential (exp/6 instead of +Lennard-Jones 12/6) and Coulombic potential, given by +</P> +<CENTER><IMG SRC = "Eqs/pair_buck.jpg"> +</CENTER> +<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg"> +</CENTER> +<P>Rc is the cutoff. If one cutoff is specified in the pair_style +command, it is used for both the Buckingham and Coulombic terms. If +two cutoffs are specified, they are used as cutoffs for the Buckingham +and Coulombic terms respectively. +</P> +<P>The purpose of this pair style is to capture long-range interactions +resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r +interactions. This is done by use of the <I>flag_lj</I> and <I>flag_coul</I> +settings. The "<A HREF = "#Ismail">Ismail</A> paper has more details on when it is +appropriate to include long-range 1/r^6 interactions, using this +potential. +</P> +<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the Buckingham +1/r^6 dispersion term. The long-range portion is calculated by using +the <A HREF = "kspace_style.html">kspace_style ewald/n</A> command. The specified +Buckingham cutoff then determines which portion of the Buckingham +interactions are computed directly by the pair potential versus which +part is computed in reciprocal space via the Kspace style. If +<I>flag_lj</I> is set to <I>cut</I>, the Buckingham interactions are simply +cutoff, as with <A HREF = "pair_buck.html">pair_style buck</A>. +</P> +<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic +interactions. The long-range portion is calculated by using any +style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A> +command. Note that if <I>flag_buck</I> is also set to long, then only the +<I>ewald/n</I> Kspace style can perform the long-range calculations for +both the Buckingham and Coulombic interactions. If <I>flag_coul</I> is set +to <I>off</I>, Coulombic interactions are not computed. +</P> +<P>The following coefficients must be defined for each pair of atoms +types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples +above, or in the data file or restart files read by the +<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> +commands: +</P> +<UL><LI>A (energy units) +<LI>rho (distance units) +<LI>C (energy-distance^6 units) +<LI>cutoff (distance units) +<LI>cutoff2 (distance units) +</UL> +<P>The second coefficient, rho, must be greater than zero. +</P> +<P>The latter 2 coefficients are optional. If not specified, the global +Buckingham and Coulombic cutoffs specified in the pair_style command +are used. If only one cutoff is specified, it is used as the cutoff +for both Buckingham and Coulombic interactions for this type pair. If +both coefficients are specified, they are used as the Buckingham and +Coulombic cutoffs for this type pair. Note that if you are using +<I>flag_buck</I> set to <I>long</I>, you cannot specify a Buckingham cutoff for +an atom type pair, since only one global Buckingham cutoff is allowed. +Similarly, if you are using <I>flag_coul</I> set to <I>long</I>, you cannot +specify a Coulombic cutoff for an atom type pair, since only one +global Coulombic cutoff is allowed. +</P> +<HR> + +<P><B>Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info</B>: +</P> +<P>This pair styles does not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. +</P> +<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift +option for the energy of the exp() and 1/r^6 portion of the pair +interaction, assuming <I>flag_buck</I> is <I>cut</I>. +</P> +<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> +shift option for the energy of the Buckingham portion of the pair +interaction. +</P> +<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> +table option since a tabulation capability has not yet been added to +this potential. +</P> +<P>This pair style can calculate per-atom energy and stress, as used by +the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute +stress/atom</A>, and <A HREF = "dump.html">dump custom</A> +commands. +</P> +<P>This pair style write its information to <A HREF = "restart.html">binary restart +files</A>, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +</P> +<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I> +keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the +pairwise forces can be partitioned by distance at different levels of +the rRESPA hierarchy. See the <A HREF = "run_style.html">run_style</A> command for +details. +</P> +<HR> + +<P><B>Restrictions:</B> +</P> +<P>This style is part of the "user-ewaldn" package. It is only enabled +if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making +LAMMPS</A> section for more info. +</P> +<P><B>Related commands:</B> +</P> +<P><A HREF = "pair_coeff.html">pair_coeff</A> +</P> +<P><B>Default:</B> none +</P> +<HR> + +<A NAME = "Ismail"></A> + +<P><B>(Ismail)</B> Ismail, Tsige, In 't Veld, Grest, Molecular Physics +(accepted) (2007). +</P> +</HTML> diff --git a/doc/pair_buck_coul.txt b/doc/pair_buck_coul.txt new file mode 100644 index 0000000000000000000000000000000000000000..2245fd530b275f7044740de82e24447b1f2daa8c --- /dev/null +++ b/doc/pair_buck_coul.txt @@ -0,0 +1,149 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style buck/coul command :h3 + +[Syntax:] + +pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) :pre + +flag_buck = {long} or {cut} :ulb,l + {long} = use Kspace long-range summation for the dispersion term 1/r^6 + {cut} = use a cutoff :pre +flag_coul = {long} or {off} :l + {long} = use Kspace long-range summation for the Coulombic term 1/r + {off} = omit the Coulombic term :pre +cutoff = global cutoff for Buckingnham (and Coulombic if only 1 cutoff) (distance units) :l +cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule + +[Examples:] + +pair_style buck/coul cut off 2.5 +pair_style buck/coul cut long 2.5 4.0 +pair_style buck/coul long long 2.5 4.0 +pair_coeff * * 1 1 +pair_coeff 1 1 1 3 4 :pre + +[Description:] + +The {buck/coul} style computes a Buckingham potential (exp/6 instead of +Lennard-Jones 12/6) and Coulombic potential, given by + +:c,image(Eqs/pair_buck.jpg) + +:c,image(Eqs/pair_coulomb.jpg) + +Rc is the cutoff. If one cutoff is specified in the pair_style +command, it is used for both the Buckingham and Coulombic terms. If +two cutoffs are specified, they are used as cutoffs for the Buckingham +and Coulombic terms respectively. + +The purpose of this pair style is to capture long-range interactions +resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r +interactions. This is done by use of the {flag_lj} and {flag_coul} +settings. The ""Ismail"_#Ismail paper has more details on when it is +appropriate to include long-range 1/r^6 interactions, using this +potential. + +If {flag_lj} is set to {long}, no cutoff is used on the Buckingham +1/r^6 dispersion term. The long-range portion is calculated by using +the "kspace_style ewald/n"_kspace_style.html command. The specified +Buckingham cutoff then determines which portion of the Buckingham +interactions are computed directly by the pair potential versus which +part is computed in reciprocal space via the Kspace style. If +{flag_lj} is set to {cut}, the Buckingham interactions are simply +cutoff, as with "pair_style buck"_pair_buck.html. + +If {flag_coul} is set to {long}, no cutoff is used on the Coulombic +interactions. The long-range portion is calculated by using any +style, including {ewald/n} of the "kspace_style"_kspace_style.html +command. Note that if {flag_buck} is also set to long, then only the +{ewald/n} Kspace style can perform the long-range calculations for +both the Buckingham and Coulombic interactions. If {flag_coul} is set +to {off}, Coulombic interactions are not computed. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands: + +A (energy units) +rho (distance units) +C (energy-distance^6 units) +cutoff (distance units) +cutoff2 (distance units) :ul + +The second coefficient, rho, must be greater than zero. + +The latter 2 coefficients are optional. If not specified, the global +Buckingham and Coulombic cutoffs specified in the pair_style command +are used. If only one cutoff is specified, it is used as the cutoff +for both Buckingham and Coulombic interactions for this type pair. If +both coefficients are specified, they are used as the Buckingham and +Coulombic cutoffs for this type pair. Note that if you are using +{flag_buck} set to {long}, you cannot specify a Buckingham cutoff for +an atom type pair, since only one global Buckingham cutoff is allowed. +Similarly, if you are using {flag_coul} set to {long}, you cannot +specify a Coulombic cutoff for an atom type pair, since only one +global Coulombic cutoff is allowed. + +:line + +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info]: + +This pair styles does not support mixing. Thus, coefficients for all +I,J pairs must be specified explicitly. + +This pair style supports the "pair_modify"_pair_modify.html shift +option for the energy of the exp() and 1/r^6 portion of the pair +interaction, assuming {flag_buck} is {cut}. + +This pair style does not support the "pair_modify"_pair_modify.html +shift option for the energy of the Buckingham portion of the pair +interaction. + +This pair style does not support the "pair_modify"_pair_modify.html +table option since a tabulation capability has not yet been added to +this potential. + +This pair style can calculate per-atom energy and stress, as used by +the "compute epair/atom"_compute_epair_atom.html, "compute +stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html +commands. + +This pair style write its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style supports the use of the {inner}, {middle}, and {outer} +keywords of the "run_style respa"_run_style.html command, meaning the +pairwise forces can be partitioned by distance at different levels of +the rRESPA hierarchy. See the "run_style"_run_style.html command for +details. + +:line + +[Restrictions:] + +This style is part of the "user-ewaldn" package. It is only enabled +if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Ismail) +[(Ismail)] Ismail, Tsige, In 't Veld, Grest, Molecular Physics +(accepted) (2007). diff --git a/doc/pair_lj_coul.html b/doc/pair_lj_coul.html new file mode 100644 index 0000000000000000000000000000000000000000..a7e9b684aa24e8b29caf270ca156538c682166de --- /dev/null +++ b/doc/pair_lj_coul.html @@ -0,0 +1,169 @@ +<HTML> +<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> +</CENTER> + + + + + + +<HR> + +<H3>pair_style lj/coul command +</H3> +<P><B>Syntax:</B> +</P> +<PRE>pair_style lj/coul flag_lj flag_coul cutoff (cutoff2) +</PRE> +<UL><LI>flag_lj = <I>long</I> or <I>cut</I> + +<PRE> <I>long</I> = use Kspace long-range summation for the dispersion term 1/r^6 + <I>cut</I> = use a cutoff +</PRE> +<LI>flag_coul = <I>long</I> or <I>off</I> + +<PRE> <I>long</I> = use Kspace long-range summation for the Coulombic term 1/r + <I>off</I> = omit the Coulombic term +</PRE> +<LI>cutoff = global cutoff for LJ (and Coulombic if only 1 cutoff) (distance units) + +<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units) +</UL> +<P><B>Examples:</B> +</P> +<PRE>pair_style lj/coul cut off 2.5 +pair_style lj/coul cut long 2.5 4.0 +pair_style lj/coul long long 2.5 4.0 +pair_coeff * * 1 1 +pair_coeff 1 1 1 3 4 +</PRE> +<P><B>Description:</B> +</P> +<P>The <I>lj/coul</I> style computes the standard 12/6 Lennard-Jones and +Coulombic potentials, given by +</P> +<CENTER><IMG SRC = "Eqs/pair_lj.jpg"> +</CENTER> +<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg"> +</CENTER> +<P>where C is an energy-conversion constant, Qi and Qj are the charges on +the 2 atoms, epsilon is the dielectric constant which can be set by +the <A HREF = "dielectric.html">dielectric</A> command, and Rc is the cutoff. If +one cutoff is specified in the pair_style command, it is used for both +the LJ and Coulombic terms. If two cutoffs are specified, they are +used as cutoffs for the LJ and Coulombic terms respectively. +</P> +<P>The purpose of this pair style is to capture long-range interactions +resulting from both attractive 1/r^6 Lennard-Jones and Coulombic 1/r +interactions. This is done by use of the <I>flag_lj</I> and <I>flag_coul</I> +settings. The <A HREF = "#Veld">In 't Veld</A> paper has more details on when it is +appropriate to include long-range 1/r^6 interactions, using this +potential. +</P> +<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the LJ 1/r^6 +dispersion term. The long-range portion is calculated by using the +<A HREF = "kspace_style.html">kspace_style ewald/n</A> command. The specified LJ +cutoff then determines which portion of the LJ interactions are +computed directly by the pair potential versus which part is computed +in reciprocal space via the Kspace style. If <I>flag_lj</I> is set to +<I>cut</I>, the LJ interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style +lj/cut</A>. +</P> +<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic +interactions. The long-range portion is calculated by using any +style, including <I>ewald/n</I> of the <A HREF = "kspace_style.html">kspace_style</A> +command. Note that if <I>flag_lj</I> is also set to long, then only the +<I>ewald/n</I> Kspace style can perform the long-range calculations for +both the LJ and Coulombic interactions. If <I>flag_coul</I> is set to +<I>off</I>, Coulombic interactions are not computed. +</P> +<P>The following coefficients must be defined for each pair of atoms +types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples +above, or in the data file or restart files read by the +<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> +commands, or by mixing as described below: +</P> +<UL><LI>epsilon (energy units) +<LI>sigma (distance units) +<LI>cutoff1 (distance units) +<LI>cutoff2 (distance units) +</UL> +<P>Note that sigma is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at 2^(1/6) +sigma. +</P> +<P>The latter 2 coefficients are optional. If not specified, the global +LJ and Coulombic cutoffs specified in the pair_style command are used. +If only one cutoff is specified, it is used as the cutoff for both LJ +and Coulombic interactions for this type pair. If both coefficients +are specified, they are used as the LJ and Coulombic cutoffs for this +type pair. Note that if you are using <I>flag_lj</I> set to <I>long</I>, you +cannot specify a LJ cutoff for an atom type pair, since only one +global LJ cutoff is allowed. Similarly, if you are using <I>flag_coul</I> +set to <I>long</I>, you cannot specify a Coulombic cutoff for an atom type +pair, since only one global Coulombic cutoff is allowed. +</P> +<HR> + +<P><B>Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info</B>: +</P> +<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is <I>geometric</I>. See the "pair_modify" command +for details. +</P> +<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift +option for the energy of the Lennard-Jones portion of the pair +interaction, assuming <I>flag_lj</I> is <I>cut</I>. +</P> +<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> table +option since it can tabulate the short-range portion of the long-range +Coulombic interaction. +</P> +<P>This pair styles supports the <A HREF = "pair_modify.html">pair_modify</A> tail +option for adding a long-range tail correction to the Lennard-Jones +portion of the energy and pressure of the pair interaction, assuming +<I>flag_lj</I> is <I>cut</I>. +</P> +<P>This pair style can calculate per-atom energy and stress, as used by +the <A HREF = "compute_epair_atom.html">compute epair/atom</A>, <A HREF = "compute_stress_atom.html">compute +stress/atom</A>, and <A HREF = "dump.html">dump custom</A> +commands. +</P> +<P>This pair style writes its information to <A HREF = "restart.html">binary restart +files</A>, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +</P> +<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I> +keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the +pairwise forces can be partitioned by distance at different levels of +the rRESPA hierarchy. See the <A HREF = "run_style.html">run_style</A> command for +details. +</P> +<HR> + +<P><B>Restrictions:</B> +</P> +<P>This style is part of the "user-ewaldn" package. It is only enabled +if LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making +LAMMPS</A> section for more info. +</P> +<P>On some 64-bit machines, compiling with -O3 appears to break the +Coulombic tabling option used by the <I>lj/coul</I> style. See the +"Additional build tips" section of the Making LAMMPS documentation +pages for workarounds on this issue. +</P> +<P><B>Related commands:</B> +</P> +<P><A HREF = "pair_coeff.html">pair_coeff</A> +</P> +<P><B>Default:</B> none +</P> +<HR> + +<A NAME = "Veld"></A> + +<P><B>(In 't Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007). +</P> +</HTML> diff --git a/doc/pair_lj_coul.txt b/doc/pair_lj_coul.txt new file mode 100644 index 0000000000000000000000000000000000000000..12e1629b3d87c6fd9e40b0a2b91ce8fa86d9e020 --- /dev/null +++ b/doc/pair_lj_coul.txt @@ -0,0 +1,158 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style lj/coul command :h3 + +[Syntax:] + +pair_style lj/coul flag_lj flag_coul cutoff (cutoff2) :pre + +flag_lj = {long} or {cut} :ulb,l + {long} = use Kspace long-range summation for the dispersion term 1/r^6 + {cut} = use a cutoff :pre +flag_coul = {long} or {off} :l + {long} = use Kspace long-range summation for the Coulombic term 1/r + {off} = omit the Coulombic term :pre +cutoff = global cutoff for LJ (and Coulombic if only 1 cutoff) (distance units) :l +cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule + +[Examples:] + +pair_style lj/coul cut off 2.5 +pair_style lj/coul cut long 2.5 4.0 +pair_style lj/coul long long 2.5 4.0 +pair_coeff * * 1 1 +pair_coeff 1 1 1 3 4 :pre + +[Description:] + +The {lj/coul} style computes the standard 12/6 Lennard-Jones and +Coulombic potentials, given by + +:c,image(Eqs/pair_lj.jpg) + +:c,image(Eqs/pair_coulomb.jpg) + +where C is an energy-conversion constant, Qi and Qj are the charges on +the 2 atoms, epsilon is the dielectric constant which can be set by +the "dielectric"_dielectric.html command, and Rc is the cutoff. If +one cutoff is specified in the pair_style command, it is used for both +the LJ and Coulombic terms. If two cutoffs are specified, they are +used as cutoffs for the LJ and Coulombic terms respectively. + +The purpose of this pair style is to capture long-range interactions +resulting from both attractive 1/r^6 Lennard-Jones and Coulombic 1/r +interactions. This is done by use of the {flag_lj} and {flag_coul} +settings. The "In 't Veld"_#Veld paper has more details on when it is +appropriate to include long-range 1/r^6 interactions, using this +potential. + +If {flag_lj} is set to {long}, no cutoff is used on the LJ 1/r^6 +dispersion term. The long-range portion is calculated by using the +"kspace_style ewald/n"_kspace_style.html command. The specified LJ +cutoff then determines which portion of the LJ interactions are +computed directly by the pair potential versus which part is computed +in reciprocal space via the Kspace style. If {flag_lj} is set to +{cut}, the LJ interactions are simply cutoff, as with "pair_style +lj/cut"_pair_lj.html. + +If {flag_coul} is set to {long}, no cutoff is used on the Coulombic +interactions. The long-range portion is calculated by using any +style, including {ewald/n} of the "kspace_style"_kspace_style.html +command. Note that if {flag_lj} is also set to long, then only the +{ewald/n} Kspace style can perform the long-range calculations for +both the LJ and Coulombic interactions. If {flag_coul} is set to +{off}, Coulombic interactions are not computed. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff1 (distance units) +cutoff2 (distance units) :ul + +Note that sigma is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at 2^(1/6) +sigma. + +The latter 2 coefficients are optional. If not specified, the global +LJ and Coulombic cutoffs specified in the pair_style command are used. +If only one cutoff is specified, it is used as the cutoff for both LJ +and Coulombic interactions for this type pair. If both coefficients +are specified, they are used as the LJ and Coulombic cutoffs for this +type pair. Note that if you are using {flag_lj} set to {long}, you +cannot specify a LJ cutoff for an atom type pair, since only one +global LJ cutoff is allowed. Similarly, if you are using {flag_coul} +set to {long}, you cannot specify a Coulombic cutoff for an atom type +pair, since only one global Coulombic cutoff is allowed. + +:line + +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance for all of the lj/cut pair styles can be mixed. +The default mix value is {geometric}. See the "pair_modify" command +for details. + +This pair style supports the "pair_modify"_pair_modify.html shift +option for the energy of the Lennard-Jones portion of the pair +interaction, assuming {flag_lj} is {cut}. + +This pair style supports the "pair_modify"_pair_modify.html table +option since it can tabulate the short-range portion of the long-range +Coulombic interaction. + +This pair styles supports the "pair_modify"_pair_modify.html tail +option for adding a long-range tail correction to the Lennard-Jones +portion of the energy and pressure of the pair interaction, assuming +{flag_lj} is {cut}. + +This pair style can calculate per-atom energy and stress, as used by +the "compute epair/atom"_compute_epair_atom.html, "compute +stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html +commands. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style supports the use of the {inner}, {middle}, and {outer} +keywords of the "run_style respa"_run_style.html command, meaning the +pairwise forces can be partitioned by distance at different levels of +the rRESPA hierarchy. See the "run_style"_run_style.html command for +details. + +:line + +[Restrictions:] + +This style is part of the "user-ewaldn" package. It is only enabled +if LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#2_3 section for more info. + +On some 64-bit machines, compiling with -O3 appears to break the +Coulombic tabling option used by the {lj/coul} style. See the +"Additional build tips" section of the Making LAMMPS documentation +pages for workarounds on this issue. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Veld) +[(In 't Veld)] In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007).