From 6139617458f0c1d3fa4258ce2b917841acd4e8d9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Feb 2020 10:50:31 -0500 Subject: [PATCH] convert remaining lj pair styles --- doc/src/Eqs/pair_lj.jpg | Bin 4547 -> 0 bytes doc/src/Eqs/pair_lj.tex | 11 --- doc/src/Eqs/pair_lj96.jpg | Bin 4851 -> 0 bytes doc/src/Eqs/pair_lj96.tex | 11 --- doc/src/Eqs/pair_lj_cubic.jpg | Bin 9352 -> 0 bytes doc/src/Eqs/pair_lj_cubic.tex | 12 ---- doc/src/Eqs/pair_lj_expand.jpg | Bin 5905 -> 0 bytes doc/src/Eqs/pair_lj_expand.tex | 11 --- doc/src/Eqs/pair_lj_smooth.jpg | Bin 11580 -> 0 bytes doc/src/Eqs/pair_lj_smooth.tex | 15 ---- doc/src/Eqs/pair_lj_smooth_linear.jpg | Bin 10372 -> 0 bytes doc/src/Eqs/pair_lj_smooth_linear.tex | 13 ---- doc/src/Eqs/pair_lj_switch3.jpg | Bin 3660 -> 0 bytes doc/src/Eqs/pair_lj_switch3.tex | 11 --- doc/src/pair_lj.rst | 100 +++++++++++++++----------- doc/src/pair_lj96.rst | 14 ++-- doc/src/pair_lj_cubic.rst | 28 ++++---- doc/src/pair_lj_expand.rst | 36 +++++----- doc/src/pair_lj_long.rst | 29 +++++--- doc/src/pair_lj_smooth.rst | 24 ++++--- doc/src/pair_lj_smooth_linear.rst | 12 ++-- 21 files changed, 145 insertions(+), 182 deletions(-) delete mode 100644 doc/src/Eqs/pair_lj.jpg delete mode 100644 doc/src/Eqs/pair_lj.tex delete mode 100644 doc/src/Eqs/pair_lj96.jpg delete mode 100644 doc/src/Eqs/pair_lj96.tex delete mode 100644 doc/src/Eqs/pair_lj_cubic.jpg delete mode 100644 doc/src/Eqs/pair_lj_cubic.tex delete mode 100644 doc/src/Eqs/pair_lj_expand.jpg delete mode 100644 doc/src/Eqs/pair_lj_expand.tex delete mode 100644 doc/src/Eqs/pair_lj_smooth.jpg delete mode 100644 doc/src/Eqs/pair_lj_smooth.tex delete mode 100644 doc/src/Eqs/pair_lj_smooth_linear.jpg delete mode 100644 doc/src/Eqs/pair_lj_smooth_linear.tex delete mode 100644 doc/src/Eqs/pair_lj_switch3.jpg delete mode 100644 doc/src/Eqs/pair_lj_switch3.tex diff --git a/doc/src/Eqs/pair_lj.jpg b/doc/src/Eqs/pair_lj.jpg deleted file mode 100644 index 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\left(\frac{\sigma}{r}\right)^{9} - - \left(\frac{\sigma}{r}\right)^6 \right] - \qquad r < r_c -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_lj_cubic.jpg b/doc/src/Eqs/pair_lj_cubic.jpg deleted file mode 100644 index 69ec4f6e84a0d6c85ec97f6519bd5196ad9ecb89..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 9352 zcmd6Mbx_-1({CsgDPCGAkPw`gq-F`=mwl&Y7DprJocxRRy>@)k z_=JG)2dKG=TVO(BUiH}R41n+-CQ^XE$zlJmP?=RNN<>eBh<-Qr1(tQ#VRn~J0Sf!N7wPfwjCF0P#`C0$ld@V^_Hib5=AM5O4 zg(VF$B*itdUV9kwr}3mwq_7|^m+b6tVeMbSM|}Hvq*d-5WlYwm!RE;=e>F`{DOPy! zA*!y8Te8fj!qJ+g5oW;{ik}42gS>37|9m3(rPu#u@E0BMD69FUNHHeH*y-p&;K40G z%!)6%MT27ma_(J$T*1Xpzo4UAQzob}M;xLE8jRYK;wbN+-Neh^`P;4mED>&Rkv-H{ z<;v_9=`3_5%WhlOfpt%pKpD03dcTYfA3BR`yX0$4yup&7qXGD*Obv3?`03!} zUR4oM_EL^=Vk$v>r!=7G*(#cG0lk~I)8fl{VsG4{*S^R`Q%^fzKIm!UuXrP8@WX!w zoZS}oeQuqXn&;yedxs$G>!k8cOPQ(!K0MpncEwYAhKv)-Bn%yl;nop@F#9qE{suw2L*~^&w*YG%5u}Y#jZriwkppjhgorA%(!v`y1?}9~ z1&jPUW_MFXx>lw8Tizgt2%I+e$KTn7yRyU&Wpa5 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--- a/doc/src/Eqs/pair_lj_cubic.tex +++ /dev/null @@ -1,12 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E &=& u_{LJ}(r) \qquad r \leq r_s \\ - &=& u_{LJ}(r_s) + (r-r_s) u'_{LJ}(r_s) - \frac{1}{6} A_3 (r-r_s)^3 \qquad r_s < r \leq r_c \\ - &=& 0 \qquad r > r_c -\end{eqnarray*} - - -\end{document} diff --git a/doc/src/Eqs/pair_lj_expand.jpg b/doc/src/Eqs/pair_lj_expand.jpg deleted file mode 100644 index e2748188928fa2ed44f01352aeb9df508ceb8c0e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5905 zcmb_gcQ72@_FpX|f~*pq#46FdM2mZ!6HhT1Kv3i$?UV_D9 zbyn|P2tVK7{NBua@Av0>pF8)=nK^gvJ!j@~?>YBePh8If?!8o1R|OCd5CC4>48S!G zpadWxA|@s#BDoPHBqX;;?~;+;fQp>__FW(qH8qe52&B2sLQg}>Lz@FYzxO8q5Z%mwfb^t3Kub7R>zGxht)V^u1dR`gBye5rDPA+_ar| zwNTMg8)w+GMk)Znc6_*S9vvfaSe6<6>!OSYvWiSD5{9IhH8(k}o@k$Yp;E>>kI2IQ zMk`UW8JOiZ)SI;4yT(3^f5E8)9tEfmYImOV>HR7+7KS8-P>~PHMQ(S-iR9=?&SrUnrV*I5aDfXey8PyCLc&>D9YvM4SrPz 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a/doc/src/Eqs/pair_lj_expand.tex +++ /dev/null @@ -1,11 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - - \left(\frac{\sigma}{r - \Delta}\right)^6 \right] - \qquad r < r_c + \Delta -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/pair_lj_smooth.jpg b/doc/src/Eqs/pair_lj_smooth.jpg deleted file mode 100644 index d380fd345c9d8a41094ede9e2d12f92192fb9d4d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11580 zcmd6Nbx>Silx7nMgrJREBcTZ)Sg^(|cp#8KunyipAZX*zNFae=-B_^T0YY#K7HA~6 z1$UR=){Xn}o86tNnVOlMKeo2^dsVOAtNZGny7zteeCM8XZzpdT0pu@~)sz7^I5+^+ zy9;nT15g0m$Hl|L!@YlZyMO;aJ^}Fqf;*5A5fKst$tWm*WI!M#4HGRT6$3R8NXJIU z00ObFuu#%I0zYB~GcmI;-!=n?9srQ{&T(*nfZH|z695N*duQU#$p6M&w|Kbsa30*X zs*?k7@b2NBS^ujq2(LeTg3$19J$w#>RbX8@`4y(qU zY`wV%S|L>4Euc-pY`p4QL&`+-Zd%mqDHDMTqeKwYDA=Z8)|baU^ifK`r8c?5*NLN= 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\left.\frac{d\phi}{d r} \right|_{r=R_c} \qquad r < R_c -\end{eqnarray*} - -\end{document} - - diff --git a/doc/src/Eqs/pair_lj_switch3.jpg b/doc/src/Eqs/pair_lj_switch3.jpg deleted file mode 100644 index a1f98ea2c24bcac86871e1476901791edc83dc62..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3660 zcmbW3XH*l)w#O#~2qlOCM0#k_i(u%|r3p%xeh?Mu-Qb}aKn08n(go=q>6j4UfFd9P zM0(MnQ~^b#Nf(lf_r3e>I(~Zh?pgmYd-j?&zxCg<*HGS5X28jd`bPQy0s#PWyZ~hq z=mI)gS{N-29SjDer>A3pvoXOL8R48Ptjuh@Tu44%E*>6!VHr_=K`9{~9x)|xsk3q@ z6bdP-qOL4|UgjK1{?{Q8dU|>|BbheG}P3`)e*=0fEq!=A|R(t%WCcd z6AWOJk4ns^6Vj=Bead2JUHII!z-W2~_R}1kTxUc?#l$603W`d~Dyq5{^z;o3jV@YR zSzocSwX?r|!}X?{yN74cEp+hhKSM(A-n$=ze=>h`gq2x=MuIa(HNbC^p2tDt-o9h**Ke%)(&p>r1Nr>+GK zF|Z4xX3uQ=Li;D#{|_wszaslTuzz!r02~TAHV=vbnqc=ptRRx%Hz_}M(;GogKTsSe z6&E;ZW$Jd9i}-W*o9A|Cu1KwX-}xR)lcIZkSX zH_@-Q#pr8PO>HB zgv2gGo)i9t{i>sBnc3T~;*nZumd}ES_ugDqyK6{1s 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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. + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` +are the charges on the 2 atoms, and :math:`\epsilon` is the dielectric +constant which can be set by the :doc:`dielectric ` command. +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. Style *lj/cut/coul/debye* adds an additional exp() damping factor to the Coulombic term, given by -.. image:: Eqs/pair_debye.jpg - :align: center +.. math:: -where kappa is the inverse of the Debye length. This potential is -another way to mimic the screening effect of a polar solvent. + E = \frac{C q_i q_j}{\epsilon r} \exp(- \kappa r) \qquad r < r_c + + +where :math:`\kappa` is the inverse of the Debye length. This potential +is another way to mimic the screening effect of a polar solvent. Style *lj/cut/coul/dsf* computes the Coulombic term via the damped shifted force model described in :ref:`Fennell `, given by: -.. image:: Eqs/pair_coul_dsf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter and erfc() is the complementary + E = + q_iq_j \left[ \frac{\mbox{erfc} (\alpha r)}{r} - \frac{\mbox{erfc} (\alpha r_c)}{r_c} + + \left( \frac{\mbox{erfc} (\alpha r_c)}{r_c^2} + \frac{2\alpha}{\sqrt{\pi}}\frac{\exp (-\alpha^2 r^2_c)}{r_c} \right)(r-r_c) \right] \qquad r < r_c + + +where :math:`\alpha` is the damping parameter and erfc() is the complementary error-function. This potential is essentially a short-range, spherically-truncated, charge-neutralized, shifted, pairwise *1/r* summation. The potential is based on Wolf summation, proposed as an @@ -253,7 +265,7 @@ effectively short-ranged. In order for the electrostatic sum to be absolutely convergent, charge neutralization within the cutoff radius is enforced by shifting the potential through placement of image charges on the cutoff sphere. Convergence can often be improved by -setting *alpha* to a small non-zero value. +setting :math:`\alpha` to a small non-zero value. Styles *lj/cut/coul/long* and *lj/cut/coul/msm* compute the same Coulombic interactions as style *lj/cut/coul/cut* except that an @@ -267,21 +279,26 @@ computed in reciprocal space. Style *coul/wolf* adds a Coulombic pairwise interaction via the Wolf summation method, described in :ref:`Wolf `, given by: -.. image:: Eqs/pair_coul_wolf.jpg - :align: center +.. math:: -where *alpha* is the damping parameter, and erfc() is the -complementary error-function terms. This potential -is essentially a short-range, spherically-truncated, -charge-neutralized, shifted, pairwise *1/r* summation. With a -manipulation of adding and subtracting a self term (for i = j) to the -first and second term on the right-hand-side, respectively, and a -small enough *alpha* damping parameter, the second term shrinks and -the potential becomes a rapidly-converging real-space summation. With -a long enough cutoff and small enough alpha parameter, the energy and -forces calculated by the Wolf summation method approach those of the -Ewald sum. So it is a means of getting effective long-range -interactions with a short-range potential. + E_i = \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erfc}(\alpha r_{ij})}{r_{ij}} + + \frac{1}{2} \sum_{j \neq i} + \frac{q_i q_j {\rm erf}(\alpha r_{ij})}{r_{ij}} \qquad r < r_c + + +where :math:`\alpha` is the damping parameter, and erfc() is the +complementary error-function terms. This potential is essentially a +short-range, spherically-truncated, charge-neutralized, shifted, +pairwise *1/r* summation. With a manipulation of adding and subtracting +a self term (for i = j) to the first and second term on the +right-hand-side, respectively, and a small enough :math:`\alpha` damping +parameter, the second term shrinks and the potential becomes a +rapidly-converging real-space summation. With a long enough cutoff and +small enough alpha parameter, the energy and forces calculated by the +Wolf summation method approach those of the Ewald sum. So it is a means +of getting effective long-range interactions with a short-range +potential. Styles *lj/cut/tip4p/cut* and *lj/cut/tip4p/long* implement the TIP4P water model of :ref:`(Jorgensen) `, which introduces a massless @@ -319,14 +336,13 @@ the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) -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. +Note that :math:`\sigma` is defined in the LJ formula as the zero-crossing +distance for the potential, not as the energy minimum at :math:`2^{\frac{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. @@ -346,10 +362,12 @@ pair\_style command. ---------- -A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in -free energy calculations, is part of the USER-FEP package and is documented with -the :doc:`pair_style */soft ` styles. The version with soft core is -only available if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +A version of these styles with a soft core, *lj/cut/soft*\ , suitable +for use in free energy calculations, is part of the USER-FEP package and +is documented with the :doc:`pair_style */soft ` +styles. The version with soft core is only available if LAMMPS was built +with that package. See the :doc:`Build package ` doc page +for more info. ---------- diff --git a/doc/src/pair_lj96.rst b/doc/src/pair_lj96.rst index 45f4cd783a..4874225006 100644 --- a/doc/src/pair_lj96.rst +++ b/doc/src/pair_lj96.rst @@ -35,10 +35,14 @@ Description The *lj96/cut* style compute a 9/6 Lennard-Jones potential, instead of the standard 12/6 potential, given by -.. image:: Eqs/pair_lj96.jpg - :align: center +.. math:: -Rc is the cutoff. + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c + + +:math:`r_c` is the cutoff. The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -46,8 +50,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global LJ diff --git a/doc/src/pair_lj_cubic.rst b/doc/src/pair_lj_cubic.rst index aa30adc6ed..ea2827532b 100644 --- a/doc/src/pair_lj_cubic.rst +++ b/doc/src/pair_lj_cubic.rst @@ -39,15 +39,19 @@ point. The cubic coefficient A3 is chosen so that both energy and force go to zero at the cutoff distance. Outside the cutoff distance the energy and force are zero. -.. image:: Eqs/pair_lj_cubic.jpg - :align: center +.. math:: -The location of the inflection point rs is defined -by the LJ diameter, rs/sigma = (26/7)\^1/6. The cutoff distance -is defined by rc/rs = 67/48 or rc/sigma = 1.737.... + E & = u_{LJ}(r) \qquad r \leq r_s \\ + & = u_{LJ}(r_s) + (r-r_s) u'_{LJ}(r_s) - \frac{1}{6} A_3 (r-r_s)^3 \qquad r_s < r \leq r_c \\ + & = 0 \qquad r > r_c + + +The location of the inflection point :math:`r_s` is defined +by the LJ diameter, :math:`r_s/\sigma = (26/7)^{1/6}`. The cutoff distance +is defined by :math:`r_c/r_s = 67/48` or :math:`r_c/\sigma = 1.737...` The analytic expression for the the cubic coefficient -A3\*rmin\^3/epsilon = 27.93... is given in the paper by +:math:`A_3 r_{min}^3/\epsilon = 27.93...` is given in the paper by Holian and Ravelo :ref:`(Holian) `. This potential is commonly used to study the shock mechanics of FCC @@ -59,13 +63,13 @@ or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) -Note that sigma is defined in the LJ formula as the zero-crossing -distance for the potential, not as the energy minimum, which is -located at rmin = 2\^(1/6)\*sigma. In the above example, sigma = -0.8908987, so rmin = 1. +Note that :math:`\sigma` is defined in the LJ formula as the +zero-crossing distance for the potential, not as the energy minimum, +which is located at :math:`r_{min} = 2^{\frac{1}{6}} \sigma`. In the +above example, :math:`\sigma = 0.8908987`, so :math:`r_{min} = 1.0`. ---------- diff --git a/doc/src/pair_lj_expand.rst b/doc/src/pair_lj_expand.rst index e2d2d644a1..92bb1e6512 100644 --- a/doc/src/pair_lj_expand.rst +++ b/doc/src/pair_lj_expand.rst @@ -51,36 +51,40 @@ delta which can be useful when particles are of different sizes, since it is different that using different sigma values in a standard LJ formula: -.. image:: Eqs/pair_lj_expand.jpg - :align: center +.. math:: -Rc is the cutoff which does not include the delta distance. I.e. the -actual force cutoff is the sum of cutoff + delta. + E = 4 \epsilon \left[ \left(\frac{\sigma}{r - \Delta}\right)^{12} - + \left(\frac{\sigma}{r - \Delta}\right)^6 \right] + \qquad r < r_c + \Delta + + +:math:`r_c` is the cutoff which does not include the :math:`\Delta` +distance. I.e. the actual force cutoff is the sum of :math:`r_c + +\Delta`. For all of the *lj/expand* pair styles, the following coefficients must -be defined for each pair of atoms types via the -:doc:`pair_coeff ` command as in the examples above, or in -the data file or restart files read by the :doc:`read_data ` -or :doc:`read_restart ` commands, or by mixing as -described below: +be defined for each pair of atoms types via the :doc:`pair_coeff +` command as in the examples above, or in the data file or +restart files read by the :doc:`read_data ` or +:doc:`read_restart ` commands, or by mixing as described +below: -* epsilon (energy units) -* sigma (distance units) -* delta (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\Delta` (distance units) * cutoff (distance units) -The delta values can be positive or negative. The last coefficient is -optional. If not specified, the global LJ cutoff is used. +The :math:`\Delta` values can be positive or negative. The last +coefficient is optional. If not specified, the global LJ cutoff is +used. For *lj/expand/coul/long* only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the pair\_style command. - ---------- - Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available diff --git a/doc/src/pair_lj_long.rst b/doc/src/pair_lj_long.rst index 82f3782dae..748e03d559 100644 --- a/doc/src/pair_lj_long.rst +++ b/doc/src/pair_lj_long.rst @@ -75,18 +75,25 @@ Examples Description """"""""""" -Style *lj/long/coul/long* computes the standard 12/6 Lennard-Jones and -Coulombic potentials, given by +Style *lj/long/coul/long* computes the standard 12/6 Lennard-Jones potential: -.. image:: Eqs/pair_lj.jpg - :align: center +.. math:: -.. image:: Eqs/pair_coulomb.jpg - :align: center + E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_c \\ -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 :doc:`dielectric ` command, and Rc is the cutoff. If +with :math:`\epsilon` and :math:`\sigma` being the usual Lennard-Jones +potential parameters, plus the Coulomb potential, given by: + +.. math:: + + E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c + + +where C is an energy-conversion constant, :math:`q_i` and :math:`q_j` are the charges on +the 2 atoms, :math:`\epsilon` is the dielectric constant which can be set by +the :doc:`dielectric ` command, and :math:`r_c` 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. @@ -147,8 +154,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff1 (distance units) * cutoff2 (distance units) diff --git a/doc/src/pair_lj_smooth.rst b/doc/src/pair_lj_smooth.rst index f5e0bd53a3..c8fa9f6a6f 100644 --- a/doc/src/pair_lj_smooth.rst +++ b/doc/src/pair_lj_smooth.rst @@ -33,12 +33,18 @@ Description Style *lj/smooth* computes a LJ interaction with a force smoothing applied between the inner and outer cutoff. -.. image:: Eqs/pair_lj_smooth.jpg - :align: center +.. math:: + + E & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] + \qquad r < r_{in} \\ + F & = C_1 + C_2 (r - r_{in}) + C_3 (r - r_{in})^2 + C_4 (r - r_{in})^3 + \qquad r_{in} < r < r_c + The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to -cause the force to vary smoothly from the inner cutoff Rin to the -outer cutoff Rc. +cause the force to vary smoothly from the inner cutoff :math:`r_{in}` to the +outer cutoff :math:`r_c`. At the inner cutoff the force and its 1st derivative will match the non-smoothed LJ formula. At the outer cutoff the force @@ -58,13 +64,13 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) -* inner (distance units) -* outer (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`r_{in}` (distance units) +* :math:`r_c` (distance units) The last 2 coefficients are optional inner and outer cutoffs. If not -specified, the global values for Rin and Rc are used. +specified, the global values for :math:`r_{in}` and :math:`r_c` are used. ---------- diff --git a/doc/src/pair_lj_smooth_linear.rst b/doc/src/pair_lj_smooth_linear.rst index 5eb09d972f..5085199ff7 100644 --- a/doc/src/pair_lj_smooth_linear.rst +++ b/doc/src/pair_lj_smooth_linear.rst @@ -35,8 +35,12 @@ standard 12/6 Lennard-Jones function and subtracts a linear term based on the cutoff distance, so that both, the potential and the force, go continuously to zero at the cutoff Rc :ref:`(Toxvaerd) `: -.. image:: Eqs/pair_lj_smooth_linear.jpg - :align: center +.. math:: + + \phi\left(r\right) & = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + \left(\frac{\sigma}{r}\right)^6 \right] \\ + E\left(r\right) & = \phi\left(r\right) - \phi\left(R_c\right) - \left(r - R_c\right) \left.\frac{d\phi}{d r} \right|_{r=R_c} \qquad r < R_c + The following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples @@ -44,8 +48,8 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands, or by mixing as described below: -* epsilon (energy units) -* sigma (distance units) +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) * cutoff (distance units) The last coefficient is optional. If not specified, the global