From 5f89fde6bce07f13dc7c3561d49eee2e40b5babe Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 16 Nov 2019 18:59:49 -0500 Subject: [PATCH] Update docs: bond_fene --- doc/src/Eqs/bond_fene.jpg | Bin 8322 -> 0 bytes doc/src/Eqs/bond_fene.tex | 11 ----- doc/src/bond_fene.rst | 45 +++++++++---------- doc/txt/bond_fene.txt | 88 -------------------------------------- 4 files changed, 21 insertions(+), 123 deletions(-) delete mode 100644 doc/src/Eqs/bond_fene.jpg delete mode 100644 doc/src/Eqs/bond_fene.tex delete mode 100644 doc/txt/bond_fene.txt diff --git a/doc/src/Eqs/bond_fene.jpg b/doc/src/Eqs/bond_fene.jpg deleted file mode 100644 index e8b909c08f715e75e1944205135882f64f17985d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8322 zcmc(EcTf||*KUyhA|RrGgdzk)C4kfbp@>Lt7K#K!AV>>6kkCO z&_eG;>AiQPUB5f?`{unf@BQoEx%b(bot@d8Ju_#X-E*FEuE(!u0k_nZ)sz7wBqRXU zKLc<*1yBT#lai5a@37uwU|`{5 zVP$9Mj50IL78A`iIge*XU%N;I;2?AL%CwG;Io z?+ka3?D7lg{%?ht*w(S$dJ=841*mX9Dn=c98=7fVaEZe1+Rh z(AGsEQ}rpz`@GJSw^2k&OH69*X1|64G`ivN`3u|kd!rR&&QD-A&8otq_mLVVqYVyY z{!f=}#{K7NXG(zEgJetbdwl#@vE%SgTjiNsEB6xa?w;0Wbec8;ivty?ZA_iK!=dSE z#)E26pp;fZwOO$8k`#!AJD(!Pu3zY;3nLf^4l9XrrX`Al_59NRG^e>lYi z4dk3>YyEMsp&#pRQiM{mJ0h@m!FI8HR1{TjI|`@AXdBztKu{S$R$`oKUq#OA{tI{a@$2dGNz@bNHO`6lHTJH7 zx(O_KuiPxP9L+&QqYiImX%t~Ha7076`i*7CTu<~T2R5o5GNGAjEnaj5^*OcbM1@O` zOQr*%@kOmq(#SnQ&UGUOLrViG4T0o*j9bh26ez1w%x#L#a@1dz;>J@BUJqi-u%s{F z8XK9R)V^KU5Kh9fcqT2wdVIm=ePCm;nYBnX6P}_z(}@+PA08Z>rP~9yUv@C(H)J%< z9hDwpAuzS}LJ-DVb&A0o-OUns_Uik|t69U{3)uH1^QKipzESYvr^^YASofJyz=xip za*|f(dSl2;E_F9oeo6lDt!0rt+ec-3kF79*X^~kL`7EKWX3pt&+8O@3mcxKI>>RV~ z-HqN~B>ldK7)y@+&gaT=W~z)@JC7mw!icV0-fo!_wNU#L$A?oBWiU(1d1+4N$nDSK z4F7=dgM^3Xu9d1C3yxkHvw(B;%a2sk?BAdNgVx2ne8YhOziTiTVz$e{!8z|M?(9hx zd1!vxD%DP-FE=+ps{mPzS2&#j@tSkAMs+gYDc1lfV{*bU*slNC-soq}(NbeC`bR5% zxE<6b>r82w%)(E!_}^6&@8rYk1mvF(x=uN7!P5oC>Y_)@=qORhW)}%y#>=LufHAze zTdX(}gfDtHN=>83WI91M-XC6E9~+0?J}$49Z;0{u7CVG6&)u^E`pOu?2s#RrwzM*w z=2Qelmu5v-#jV@oO_<9;35Ywta%T67KGUz3d&rR0UnSk*i=2-kRZ{uqp?#I(a*t+4 zATD>cBX4~?b$;C^9@PDekIrPEeBb3>@VfRjpuSn~{6unVUD3qHsN;%N$+G1_MR9fD zvj6WtPZ@j-2$8F(eS6`sa`v_@3%mgp9&OOMh(ZLENxMioS|-og4yS&@S$Vzb|2ffG zat-)GnSKAnJ-x6uYVgX>B&#u|#*&q#>;1(SVqMxjM(SOM6*MOWj_}=zO)V%S#rG;Y zZtv9r1rkd4c*)k?Qwt*sc9E2(8+^n;ssZ8J_7M2>b;9n=W7MiSVyHQxGO-e<8nYC< zfKk(4+%{r_ecxOinAy?|z0Jhi_=aWI_pZf-zvS-kf6f*qGB;JvZ~TtEtM@5 zKgc?`J2+Pdb*%aLA=}AVB_|_vG&@#&ZP{M@YlfL!6!4Bpi8d!4BN_qZIrNdf8!BR$%TX!ULz9fszr_w&zFNf$ zXC>PkC7u}}8+Lg5#tM#{$N*^f8k7 z>>dl}peMKAXr!sKHRSv1kYr+A4wePiweK$;kkY0#2K&Gx^Ju+f!_JHz?ET=e0Y6l1U_=HUBEsG%j+^{|8BOmhK%oik6^+ogv~ACBn-_C(SVlGe)VrPaEPLDG zP_sv6D?8OQsGEYvH}tbDdim865)hpZFJUgOyeZdde^ual0{Vx5TLG>~Mb6%A@6MjP z9Wh*?oV=6ACz)$pYLnuL6y&~RbIrsUHm1+^9QIAdH~z=Gkl7bAW*7bK&Re0T^EWjS zaJ2O-^!WY_DjtT4)jbdtscD^7ol`(7)pWB+pf1_cK)3`WA=L}0V(dWyT=(>5L<`)* zQu%x-mN0KKT6TMV@m2EX(DtcA9&{kBZ$j(jOYq*WKaEAGT&vA>{`d79i(+(2a7{aiJqZNbo z>JOA_TEG$1#3a?OvDmg@#zf@BK(+NkuMjA#(z7vX$s7d|AbRw=-o?}56`T9*Ge1>jRk7Yn<$bgib_^_#Tc8Q%ZY-Z_Qd zE3DE#7u8&cx;-vCsV>fa^T{V7spg#jrEc%PvA0lQGvcwn^(fA)Tq`PVtZ=Alzk}O5 zFXvb19n4vZZm!&_+*tz_re?1aoXBh0j~c)m@qq21_9J*rHc!mU?q9^g$uRkO zo#GN^KVaRJf%Chc%jKVUoDeVwPr5&i;J(Fj$L@A}c^aqGh=*6Qhg8rDLKpmV^OI1? z7JXk{8=E6>W1hpj4>h|U!6GB~q_`iw1Ddn~JIJb-RCn1(mZ0pIDNd5S{d>gs;ltnZ zdlpzs`seqK9=Hxv7y`RCZp#v_M9Ku&&jo_~Tvx9H9(y30!2oCA&hyG%k< z(9vB2EKmIM>nF=Z@Kwd|sLzMN$s7&emoJAft#Z|HA^4-a-7cMzdNJRZqgY_Xyd~eI z=3L9!!1U_r2{DdDg7ub=0ZF*)pc1v$Vulq`!`z^@NzKIDcttYyU{eA}K4XZEt-qpc zx5eIV>KT&8%%~U3ZWTRZ;^Kr`3S4y!>xp81=8CV3G(^tj>f6!dUF9M;Xa2Gc^8%^I zr-)l1_cL0Q~tva925xqJRue;Cov}K@K_R*>>p_>d7u^pgpu^b+S;;j&=LlDY|Je)TS zf>wmI{UkQzPelc;0d@r!hB0a~IkkKgy>15GsqtG#Ph@q}BA@R(1l4`gE@c%IDZ?t> zU6<+gkN|+p{GFfIJTbO8gV;g7`EgP!js?bOw~!}T-YYm1qQu&=Ib;__Cz30id{&^5 z=_R^<@Jc3@$0oJY_0dnI!n>=tBpL#%2(3RtYClu)aXbkUVzgL&doKuQ4Rwz$8+VWY zXwwaA4rh!IFM?XXp@&6KIpA8tEP9eeT{h>AYEH19_*0Rk?ek$1`en)m;t z%K$06&sO;HYe?|TMZD!wnlc%gNO4z1q1wKvkuLIOPc%f=GS)m@ z5)GNKR|##KD-)??&)+?(kD85`Wc)T#xRZJ4Of`P2JQ^_5x0bL?&jpMglHqF^8}#(k zG~KW3p@7^lUN3H+fZvSaXw3cG^GCc0qAsNyGA&2nvgdOR>4NnwUq6aVAO@Iw8Q#NJ z$}V9|r~N6u7h419$+d^yZ3*REVVC4j3Ln;bxM^iTZS936N;@p}Pnv?C!W-TJ44_4qW-1)p*?#!Q}v|C9?-V zk;1HcZZ4Ehb7Xy$PivIAm@2*o%=Xk=R#d~c+B`ooo7!!Lx=(?CGW3B@sirBFciCFE z5dI)Md7`t^@rC2;v7FX9^J0a*HesnvX{l*@U%#wKs)@^*jpLP_iKDSi+WS)}FIbI8 znIhPmNXOQL`~a-_2w}(Hr8y}7(YGd~?1ve>2Ecq#l7^SOt9^Tuzcx$`B~x1wCq)A} zcmZD9nPj7zw-l30&Un2rL^zDIK1~fkG8}^q(w z6x?Ucg_;6dk0VFWsm!2=SiIgZLbgNUrxu!na&grC3K(2*D)GzHJ;m5 z`gjyOGuoDLc650LQ;FZKkdfDUX9Jq8-#S$I#LPY|4MA3~*ni+Y2p&G2&Kn)Z8bR1F zWI?bW##m0BUkMMYI8m1de;0LMFh-gNs&6$qD43*L`SIWU#8@A>iOcSj;}QEX>|ZHk z-3FJ*bs8yJG)u=0pr6M!Ste?UmX0FR=B1I6F`S6-}pxaf{isqZBo-VvZUI}$$BD$FNFl=e+$RCAP&l{H@@sag8>pHcL1 zc(|DV)2ZlO`>~SsbbO|vvEUU1c~LT7=KQ!P?i5*2qI8kV681{8WX6al_)iwTa3*hn zDZOzBc6RJ?y?jJ>HP%AlJd3ISovCm0R%rPe5I31f^XVYN5pt@0sCRDiwyw@&TB>^4 z;T-KCTNHLSK4*29m?KX>_+j6O{mgE$g$Xt0izf9DRhOPLc`{9yOEds9Xp&UvCWuh< zrV7saw3Af8Dadd%)~VBpIcXl+BK}iaD2=6(x0l|!DCQdQNG>xQ^m}JyWL)P`uber4 zieWfkw$4a2ClI2#cT+HaQOrT{O^fluP!5b*w&ix=|4QBD&tsCtP1to-O0=KL+d>nHCTKmX5<7kUBvWO-IS?n!@Rg0I#~+AQqDB%buCa-v(hMaCI^O9NKtRLssPm*@Z&hqR*)r;9PgmUl@-H^ zBHL`*z4AKA+9HxzHxA<%t$-k->!7!PW}!D?3V z)h5Hh0U}JHnGd(;A$zh0jzP8d3eVUAbqtKN9c81-iTq!2KdA0o&a;4)N!tFDGI)*z zqgU|!ivCCqV-hkug+0Ae;|~BmF{C>k>dF-9A2uusu=w`4Cal=EVZ>4o6mhZyx1n{{%N{sRIf9Tq3ED& ztbmCE8(bdGoz!(8?myZsh8ZWR1a^!@{FcQ>*WSyVwM^}89`R0Jl!i>r0Sa~T2s&fieOda)4l+& z17eOSA!rCX^qY?Q`^{rLfx(U?LH#2B6aq?_W$sgBLkZGovaa`6PWoIKz)eysp~mVF z_6ZYT3SN?Jtw`%Yrg5HfEYS4FLLHhv*PSf=%tPhlUat-DEh60A=be7_%?05q@Qcl* zW`3*q*d{({txvpIfz4{#>7C{c@>BfU%=_12XIL`O-d9bysihAe%`^b;FU^3KD1hgtW3K>T~5O? zyyl_T0Oi>2c*9wp0$R!=NA^?eF{b6rdD7GRcgC%lA&N$CvD1WMUzpQLwc0{rmC)T_ zo6B2l^&AHyHsQ-)@>xpzVbWU4m3J?hUbY9GW!^beNk@H;S}E=ql${>6>FSq5c3uP4 zN543mBXuIW-Uj9hX{!`=ZHhU%I@RMrl82i^P+4}wmfIGU=14@+PZ0Bg2J)bwxL`58zw9?{eO^?OBpcG|}VbkS6L z|GpXkX$WE)mG`x5j;s1m^YH!=7p&l{v$)mi86OB893sFmtMj@BbxwPJ%-$99k04gH zVeC~g34w&dJ<`#fvZzQKZwJSq-ol?+W2w=z4}!`F;@^|h`yFJ)Z#Tgo-V@^iMnJe2@ZQW2ld{-c$;*KT0L_xUlndW&dRSRjIXJW zjQqQ*DBSR57Ff5ZHpkiUh9-C#Zpr32-?0LEK3VailnHn2oyDr-@Up^ZI-y@Wtn8S} zJszK_3%SpvR|zfCy6-GGE!%*;(oMV36oti#^L$!*3|}vUamwL};fD)w3(4Dy& zlaJj0!Q-F#gV%t+Y-Jwg=D0|E*hywcS|pHyT@*#1#z4fR@*BgQxMpa)6}Y@sx1=~S zgLpy39wVFBlV6RJk(G8aby(9Shn09NoTVSaXL-c4ZQ#c6tj}A;Z*|aTut~Vfx-YLhW zQF?Z=ThG#z$3>7?cslVXK97jDg@I@{@fMA}w4^Soq;58Ia*4R0;gq3JSjyJpO54Qm zk{|hLUGJ=YXRuS+k5uXfudmQf%22OshlKRZSIm@tPyXw;$M|mr;CBJK^+6SPGSc#G zxxbW^m+XAy+RiH_{=$869a7(37S2kPJohL2lM{E2aasy;s(meOF+Ee^Zhqr`T#vHAU0_Z%K0AVmmWD zXn)pU$!rvXpKMyqO)>}>q{`ul`$XGnw8NKm5}(3XN8KkDLG+dY%#GoXz92X>C%U#6ZKrh_H$NTcjb5FCbGsK~9?%4*G&-qbqRwnP_E-&g&H8O@g9T}23mn)9Q-z4jBiuEw4 z?sjVAA~cMuystu_8R^m`fmH>*^n7W53q2dG5%}tQz6LiIb5W;(Q%R%h^T$fW0Bb@4vY!+a9F=LNDZj8*1+#IIb_y~Bz96Q*K0bqt)@h%cg|TWqtPCsco@GR24R zRj%JNp#MnMk*~o-J(B)c9C4srQ7E%>y60`Fxkx9s_kmcUFWprUlCGtecVmSt3PidrPGpuA4 z)ocXrCC+UZv};A;4e~56BgMquoFW2a>%me>B}fU5z)R&>x2YHZ)eL^=a=I?%{Wi@~ zy9!k>5l#>jp`AR=*t-V&`WO~GblRZTSuzreo=TCxpEKEOn7;<930TQskO2xvOv_ds zUqi_k?jHA<#NL@f)*|J3F^aEU#F*BJe3K(bvAdeFPnT<4&L($BoGANup$=7=&vk+r zweJ~q^Ee5YaQt8;`Rmo6zogH-hRK{(G5d%@NXMeG+-$$H&!I`CZHhuo8PCelyz>C RE9+L?f8X-|cyT@PKLAy;0R#X5 diff --git a/doc/src/Eqs/bond_fene.tex b/doc/src/Eqs/bond_fene.tex deleted file mode 100644 index ec4dd8efa2..0000000000 --- a/doc/src/Eqs/bond_fene.tex +++ /dev/null @@ -1,11 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - E = -0.5 K R_0^2 \ln \left[ 1 - \left(\frac{r}{R_0}\right)^2\right] + - 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon -$$ - -\end{document} \ No newline at end of file diff --git a/doc/src/bond_fene.rst b/doc/src/bond_fene.rst index cd25419544..d952321c20 100644 --- a/doc/src/bond_fene.rst +++ b/doc/src/bond_fene.rst @@ -1,22 +1,22 @@ -.. index:: bond\_style fene +.. index:: bond_style fene -bond\_style fene command -======================== +bond_style fene command +======================= -bond\_style fene/intel command -============================== +bond_style fene/intel command +============================= -bond\_style fene/kk command +bond_style fene/kk command +========================== + +bond_style fene/omp command =========================== -bond\_style fene/omp command -============================ - Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS bond_style fene @@ -24,7 +24,7 @@ Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 @@ -34,24 +34,26 @@ Description The *fene* bond style uses the potential -.. image:: Eqs/bond_fene.jpg - :align: center +.. math:: + + E = -0.5 K R_0^2 \ln \left[ 1 - \left(\frac{r}{R_0}\right)^2\right] + 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon + to define a finite extensible nonlinear elastic (FENE) potential :ref:`(Kremer) `, used for bead-spring polymer models. The first term is attractive, the 2nd Lennard-Jones term is repulsive. The -first term extends to R0, the maximum extent of the bond. The 2nd -term is cutoff at 2\^(1/6) sigma, the minimum of the LJ potential. +first term extends to :math:`R_0`, the maximum extent of the bond. The 2nd +term is cutoff at :math:`2^\frac{1}{6} \sigma`, the minimum of the LJ potential. The following coefficients must be defined for each bond type via the :doc:`bond\_coeff ` command as in the example above, or in the data file or restart files read by the :doc:`read\_data ` or :doc:`read\_restart ` commands: -* K (energy/distance\^2) -* R0 (distance) -* epsilon (energy) -* sigma (distance) +* :math:`K` (energy/distance\^2) +* :math:`R_0` (distance) +* :math:`\epsilon` (energy) +* :math:`\sigma` (distance) ---------- @@ -107,8 +109,3 @@ Related commands **(Kremer)** Kremer, Grest, J Chem Phys, 92, 5057 (1990). - - -.. _lws: http://lammps.sandia.gov -.. _ld: Manual.html -.. _lc: Commands_all.html diff --git a/doc/txt/bond_fene.txt b/doc/txt/bond_fene.txt deleted file mode 100644 index 9ec4017d00..0000000000 --- a/doc/txt/bond_fene.txt +++ /dev/null @@ -1,88 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -bond_style fene command :h3 -bond_style fene/intel command :h3 -bond_style fene/kk command :h3 -bond_style fene/omp command :h3 - -[Syntax:] - -bond_style fene :pre - -[Examples:] - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 :pre - -[Description:] - -The {fene} bond style uses the potential - -:c,image(Eqs/bond_fene.jpg) - -to define a finite extensible nonlinear elastic (FENE) potential -"(Kremer)"_#fene-Kremer, used for bead-spring polymer models. The first -term is attractive, the 2nd Lennard-Jones term is repulsive. The -first term extends to R0, the maximum extent of the bond. The 2nd -term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential. - -The following coefficients must be defined for each bond type via the -"bond_coeff"_bond_coeff.html command as in the example above, or in -the data file or restart files read by the "read_data"_read_data.html -or "read_restart"_read_restart.html commands: - -K (energy/distance^2) -R0 (distance) -epsilon (energy) -sigma (distance) :ul - -:line - -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 -hardware, as discussed on the "Speed packages"_Speed_packages.html doc -page. The accelerated styles take the same arguments and should -produce the same results, except for round-off and precision issues. - -These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, -USER-OMP and OPT packages, respectively. They are only enabled if -LAMMPS was built with those packages. See the "Build -package"_Build_package.html doc page for more info. - -You can specify the accelerated styles explicitly in your input script -by including their suffix, or you can use the "-suffix command-line -switch"_Run_options.html when you invoke LAMMPS, or you can use the -"suffix"_suffix.html command in your input script. - -See the "Speed packages"_Speed_packages.html doc page for more -instructions on how to use the accelerated styles effectively. - -:line - -[Restrictions:] - -This bond style can only be used if LAMMPS was built with the MOLECULE -package. See the "Build package"_Build_package.html doc page for more -info. - -You typically should specify "special_bonds fene"_special_bonds.html -or "special_bonds lj/coul 0 1 1"_special_bonds.html to use this bond -style. LAMMPS will issue a warning it that's not the case. - -[Related commands:] - -"bond_coeff"_bond_coeff.html, "delete_bonds"_delete_bonds.html - -[Default:] none - -:line - -:link(fene-Kremer) -[(Kremer)] Kremer, Grest, J Chem Phys, 92, 5057 (1990).