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--git a/doc/src/Eqs/compute_fep_vol.tex b/doc/src/Eqs/compute_fep_vol.tex deleted file mode 100644 index 0301e39788..0000000000 --- a/doc/src/Eqs/compute_fep_vol.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentstyle[12pt]{article} - -\begin{document} - -\[ \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - - \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) -\right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} \] - -\end{document} diff --git a/doc/src/Eqs/compute_gyration.jpg b/doc/src/Eqs/compute_gyration.jpg deleted file mode 100644 index 228544443459e2c13b9ba1e860d8abd5e02f9ffb..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3658 zcmZ{nc{J3G_s2hD-?EIYjGe&@Lm_0zG75uaY%$0Z5i>FvvddnCF~}oJnn8BTmIswY zR3`gal0n&@vP)0%^*z7e_n+^1zW1JU|GD?P?)~GQbMKom#rOj7qb^%q20$PXV1D8N zV+KG1tjsJdEX=GYft8h&jh%;s{lxgVxjA_R_`qNRJ^=wi5phvLAu(YAfzvXl#Uv!8 zq@)BzW#wfh<;5kXBpELOZVtc+qy_>B0E{<)H~<2ePgpWlpshOL$r!n-KDz 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-\documentstyle[12pt]{article} - -\begin{document} - -$$ - f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4} -a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c -$$ -\end{document} - diff --git a/doc/src/Eqs/dihedral_charmm.jpg b/doc/src/Eqs/dihedral_charmm.jpg deleted file mode 100644 index 810afa3cd2c8b42dabe11a512181e334046beff1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3118 zcma);YdjMS8^*^lCA8+)W)n&!ikLZ$oI;xyL_O70Gjj+@ zInA+HV&*Jn&b>}EJsEF(c|W}$p6mYo?l1TMcV8c_FV`-6cM`DQ&f3-*AS5INIQx45 zyCVP#fGAKzLcKL&fvK!(0w^j;r>m>Y~-{md8M=1 z95+nl*1{*_P4>p!=djb;Ja>+eejqnZQ7hpOhJeGBTN8)x$ zTAtvw&cLY{;k6Hm`Ak<5J0pThIkl6=Rgp6&PFU6Lr2jlR4#!5JS|(91_r$+c?7pU$ zg+GlHGuJI@ve-V+%j&!l6Nj!=z9KDMOEF6B@9JYXzOjDsxnK|@8oJTeQ_duUeE4C{ z*g+NLm`b-w;1c_R9H|%|eqEjaYG;#i&!BG?p!8{>(xu*^yIaGZb~<(l+yOHabQ^v* zRh{121swWyY1IvL9M$5KF-e`(32{vq)>oP64#KsXfdb+(yL(6@TmbbWzesIz=JMK_V@9I}oCH0cvMz`(TddD8_)^%V5m0 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(2\phi) + D_3 \cos (3\phi) ] + \\ - & & (\theta_{jkl} - \theta_2) [ E_1 \cos (\phi) + E_2 \cos (2\phi) + E_3 \cos (3\phi) ] \\ - E_{aat} & = & M (\theta_{ijk} - \theta_1) (\theta_{jkl} - \theta_2) \cos (\phi) \\ - E_{bb13} & = & N (r_{ij} - r_1) (r_{kl} - r_3) -\end{eqnarray*} - -\end{document} \ No newline at end of file diff --git a/doc/src/Eqs/dihedral_cosine_shift_exp.jpg b/doc/src/Eqs/dihedral_cosine_shift_exp.jpg deleted file mode 100644 index ea0a7550f8a0f90a9f8cecd564571cb3cee7aa42..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8004 zcmd6McQ71K)bENOmLN*lMG%q*qL;N&L~n_Nu!t6Q)mrjG?flN=)a4T3hNh~9Du9fP44{5h z0GG1>WdJ2P1qB5;!= zFb@w83p<|xAGZLAn}_?d4M0Z&FuOKLM#coV>;!-SWPoer|1rmZf|81yg8CX6&6QU9 z27ru$jQrY_;7Uq+)#X2WQ&3VdF;m}W5r1-%?}a4|yTohvq!Cs&{-^o|h@jy3F}aV! z%7)gSAqk1eRhKgWn*SL55#S;@;=doc$oI(@NwJsoJx+^1W+V5zH1l9@ca1AN%0!W{ z?rShvcdi7$+~KP?C4b~3vaU51d1UqVX9!Nb>d?k(8M@l1yT1`4+it3!@3Wo?n!8cj 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a/doc/src/Eqs/eff_Pauli.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ -E_{Pauli} = \sum\limits_{\sigma _i = \sigma _j } {E\left( { \uparrow \uparrow } \right)_{ij}} + \sum\limits_{\sigma _i \ne \sigma _j } {E\left( { \uparrow \downarrow } \right)_{ij}} -$$ - -\end{document} diff --git a/doc/src/Eqs/eff_ee.jpg b/doc/src/Eqs/eff_ee.jpg deleted file mode 100644 index aef84d0fd4301f4d6de46489764f86655411a325..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6829 zcmb_=cT^KhyJtc#(u+zjK?qfmBE2dhNDEC8%1aaJMT&F_RYXDvASj(c5JCyP`$`89 zDN;fST{_Z1+VXyTcklPd-M#1R*_m_ZOgm5c%`<17`CUz1%>fvpk8~dafIuJsa$Nye zQvfXhIVl+#87cX7LrzXkL3x9U^13k4(o)}GVqj)wVqjuoVduKZ!pgzM#B_`Q76&&s zFE204O#zSq4~UD0m*?sWfR+m214IFVOn|En02crVAiY*`t>k}|Yq4acBviob)kll~ zASoG;gp`z;jDni{de3#A3_wo7#7xQ0a!-R*z>bQIT~ONC0zG4Y4dO4v(LrpHMpN(Qf#UxuFc2zcv_j)Lw`EV@Vw&QF3(+i~IV+O)UVd&R7{`3nu z;pvVMk*C=!IJL6kQu}?MrZb)Iw=y?)f7ky$?VO0;t!vpm3Y;0MmhVp_a1g^D52G

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-\documentclass[12pt]{article} - -\usepackage{amsmath} - -\begin{document} - -\begin{align*} - &{\bf F}_{j}(t) = {\bf F}^C_j(t)-\int \limits_{0}^{t} \Gamma_j(t-s) {\bf v}_j(s)~\text{d}s + {\bf F}^R_j(t) \\ - &\Gamma_j(t-s) = \sum \limits_{k=1}^{N_k} \frac{c_k}{\tau_k} e^{-(t-s)/\tau_k} \\ - &\langle{\bf F}^R_j(t),{\bf F}^R_j(s)\rangle = \text{k$_\text{B}$T} ~\Gamma_j(t-s) -\end{align*} - -\end{document} diff --git a/doc/src/Eqs/fix_lb_fluid_boltzmann.jpg b/doc/src/Eqs/fix_lb_fluid_boltzmann.jpg deleted file mode 100644 index 9d82b40ecb009745f6b984f5092b42008a057380..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4643 zcma)=S2P@q5`cI0|JOUKEYXrE(M6YR5Ftb)h#spiR$Vp9PXw`QtWFXox_@;NEz7PJ zK?G~{vP#s|`_2Dy&%F=#ocql=^Dr}K%ELU&Tu)xl1DGD^=;;7}Kp^1ZZvk8r01yBr zIRym;IpuFfNl8gXO-Doh8%A2%Kj@elSy-4EnVDHRcsW_wKuvxq00|EI>kp`aqCqz01F{Pt=w0e}=_Kr%`) za!N`H+TS7nL{m^QQ?UqAv)+)o$7akf`;vxJ=&AQ}`$*Inhltz+qGJCq;^P)=<%Ya1Go7Ayn&qP)s!2WV(?@5)+Hu)9<&=7sMWAM8JzTc~ 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\left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) \\ -&&\times \left[ -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_1 \frac{\Delta t}{n} \right) -\exp \left(\iu{} L_{\epsilon , 1} \frac{\Delta t}{2n} \right) -\exp \left(\iu{} L_{2}^{(1)} \frac{\Delta t}{2n} \right) -\right]^n \\ -&&\times -\exp \left(\iu{} L_{2}^{(2)} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\epsilon , 2} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen part} \frac{\Delta t}{2} \right) -\exp \left(\iu{} L_{\rm T\mhyphen baro} \frac{\Delta t}{2} \right) \\ -&&+ \mathcal{O} \left(\Delta t^3 \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/fix_nphug.jpg b/doc/src/Eqs/fix_nphug.jpg deleted file 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a/doc/src/Eqs/fix_orient_fcc.tex +++ /dev/null @@ -1,30 +0,0 @@ -\newcommand{\br}{\mathbf{r}} - -\documentclass[12pt]{article} - -\begin{document} - -\begin{equation} - \xi_{i} = \sum_{j=1}^{12} \left| \br_{j} - \br_{j}^{\rm I} \right| -\end{equation} - -\begin{equation} - \xi_{\rm IJ} = \sum_{j=1}^{12} \left| \br_{j}^{\rm J} - \br_{j}^{\rm I} \right| -\end{equation} - -\begin{eqnarray} - \xi_{\rm low} &=& {\rm cutlo} \, \xi_{\rm IJ} \\ - \xi_{\rm high} &=& {\rm cuthi} \, \xi_{\rm IJ} -\end{eqnarray} - -\begin{eqnarray} - \omega_{i} &=& \frac{\pi}{2} - \frac{\xi_{i} - \xi_{\rm low}}{\xi_{\rm high} - \xi_{\rm low}} \\ - \mbox{\hspace*{72pt}} \nonumber \\ - u_{i} &=& 0 \mbox{\hspace{84pt} for } \xi_{i} < \xi_{\rm low} \nonumber \\ - &=& {\rm dE}\,\frac{1 - \cos(2 \omega_{i})}{2} - \mbox{\hspace{10pt} for } \xi_{\rm low} < \xi_{i} < \xi_{\rm high} \\ - &=& {\rm dE} \mbox{\hspace{80pt} for } \xi_{\rm high} < \xi_{i} - \nonumber -\end{eqnarray} -\end{document} diff --git 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\frac{1}{P} V(q_i)\bigg] -$$ - -\end{document} diff --git a/doc/src/Eqs/fix_rattle_constraints.jpg b/doc/src/Eqs/fix_rattle_constraints.jpg deleted file mode 100644 index 2ba86095cd3c3682160dedebb745413be563243b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4556 zcmcgwXHb({w|*(1qajr3B?zG@ND-tXEl3MZ3FT0wL!?Mmy7UqgiUkl7RFD=RAWb}U z5Je0mfZ{O}(a=St%H`a9&%gWQ&V1i|YtO9Nd-k5S_F8LZKhN4Hl#{;zFx3~>nsGqb(V{Zn@^aZn@5nBi%UR4 zKu|vMi4U{13k;> zt}Ym$V_>AGqi0}bW&(juPy9UvKulZ^31)6(9!UcgTMrZquaqGosgMtP$=>l6zXo>l zLlhcQ)N(Qlu>5US5BNQXhrtn;|DT##a=NKNG+pPsy7yFwF`Y!1Ri%?d6ju#MNL+m^ z793X~7bv>TPrDKQz^&;Oldc`>t%`&Cc!@Z2Z6Bpr6v2=HgC%~+Wd=f%gu#IY=sHm%UO&?OnS-#?`m zKqDroMPyua^{6K=RZc2Xh3{LiT$?eF$mZykJMg7Gn((+)mhySBLqDfNq~GTtsX z*(l&fupoeiS-htf6jWN}6T63b)$(K5f4=Clym0+m9K|&9w^rT3rv)N>a zglW$ehGO@-625%dKIztfE=Ey)l%o3rtOwf0#o7!V+01G6`p2K94|FESz#3ZUGq`94@ zK71rbXF+C!5XAP5YfRzL(4%WhzqOAv`3?uBo~Z<{8_(4r{Z*UY)#GL^A&y%4)x3tRUY)lY(QCVW$K(8*m{>W8 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-\begin{eqnarray*} -\mathbf{J} & = & \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i - \sum_{i} \mathbf{S}_{i} \mathbf{v}_i \right] \\ -& = & \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \sum_{i(sIyWic%tE-!tnyRU(>YnNDdAfW0ZtiXsK%uOlqyWId!2u}Vcfj2u;0=HP z4<8>NkKleHARr(lA|)oeZ{#E-4@fD=si-K)DJiMxn1IwY478M#^lbDD%*-GVh#JVw z$afyil032LA06qaFAr%`DwXi%f4ZEd?CN0Nn=*MI_pq8#4EPYDUN=)*NM+m%T zLR-f=HLY{j)LN%V>zcy|Yo{Os)C zjs4BddSo>*2I`kU`c4Ot_z!`nE{%E*2dBP4ZD;V zwt4v-8j~T5fD{!pNHp)LMVJ@?D^0Mb^aJW?Eu4#=&QP&@DN9zEu%0563AP3B- z9auJBoWFnz#I?Vzalb7cx>Ed!jlq(Y|N87=8GKncymnBr(YLVaXy2L`Xxr*VJo&VR zxloE>?$+bNFTJ*U$k4hxELrAEYjIHj)P+5vLa1bZFyt3VqpaeM=_%RZ3v(vaQR#K0 zsC{g7Y9)M2Eqt7nx@OKdaoaRgx?S=`LLx_0TLgAgy;BVQVWshE)(N}{!)CQewpAXp z{2qCa%F0lAZr1Y~`2&mRxm+)iPrbrHt6-}D!(r1mma}Z1?g<&3--1@H%!^()8b0RK zs-Q07-P!dk;lm}yvbQ#l!p4%U87>EGBRdxIC-ZEvJ4jo>2UlWtkhjU;iQW3>q!4op{v$6RGdGeDPB?3h^1|aHXvpleWH6fFiKehT z;bC>oJxg*!oe-nUx=Dm^|ykgVt-ld 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/dev/null @@ -1,15 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} -E(r_1,r_2, \ldots ,r_N) & = & \sum_{i,j} E_{\it pair}(r_i,r_j) + - \sum_{ij} E_{\it bond}(r_i,r_j) + - \sum_{ijk} E_{\it angle}(r_i,r_j,r_k) + \\ - && \sum_{ijkl} E_{\it dihedral}(r_i,r_j,r_k,r_l) + - \sum_{ijkl} E_{\it improper}(r_i,r_j,r_k,r_l) + - \sum_i E_{\it fix}(r_i) -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/orientorder.jpg b/doc/src/Eqs/orientorder.jpg deleted file mode 100644 index 5ec79964f04e84335cd6a1d738a7bcbef2a6a9e0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 34695 zcmdSAc~n!`)-Sq4fCvboM?naRh#ka+Mj<3BA|i!RQBV*fBGN>N3P_ZYs0av%DYb+W zN+Kd+hY{%%F#!^wsw@Sh6A;ps0s^wPLfAzb?xxPW=bZb!d+)pB`^Np_ZN?xoYp?9A zHP>8o&fjm%%zc;>1BSbH`0fBuC;&hqf54n{;Xz+7FUp>MjH4;m#jo;%OR& z01y|SczU1DHrs=Tf^9MH01ZF~&<556KzKyLN&kQy`vK(g_4cw&KswFK|GMNo^G^qW zPRE^lY;FJ5{(mGHMVvgHhzxKK(tG2v$b<+)zJ$mpk`qtPw}XgmdXzdZYiQ2Pr;!07 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a/doc/src/Eqs/orientorder.tex +++ /dev/null @@ -1,12 +0,0 @@ -\documentclass[12pt]{article} -\begin{document} - -$$ - \bar{Y}_{lm} = \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) -$$ - -$$ - Q_l = \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}} - $$ - -\end{document} diff --git a/doc/src/Eqs/pair_adp.jpg b/doc/src/Eqs/pair_adp.jpg deleted file mode 100644 index accae4716e01505ab7bb434125d9c1997e6ee3c8..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 20391 zcmce-bzECdyDu6F6ew0IP@FbMad$5*TA)C2Z-O;=@Svr|6RfxwE5(Yt6-aO??(Ps= zf?j^_yZ5>K-1|BEocqsxR@SVQtodYS);!NV_MN-QyG6ibWqBoe02US&K=J+n+|2;w z0JzvVI5^n2_XRF4?n68xe7t)iB_t#uA|rkBgp8Do>?t`7#nWe0&&kMMynI1LOG{5r z|CHht<10Ew8ajHqyH)@pJ{AQwEfy9T;I0Ee1Hb}c|LX(zPrCnG9IOY}`1emW9s{s& z9$;ZVz{bUXNI-x~a9{fYHV!V?L%b(1pYlF?C5!)@Ps99;Qvf+o^GkF*1^-)ZoljXK zqc0fcv~-pBYM z#X1k(+M&G>jDpc+EtTgYRmIlljJU&J(@%>eRYb*zQFHO+&0fVB$1cH 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-1,9 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -$$ - E = \frac{1}{2} \sum_{i=1}^{N} \sum_{j=i_1}^{i_N} \phi_{ij} \left( r_{ij} \right) - \sum_{i=1}^{N} \sum_{j=i_1}^{i_N} \beta_{\sigma,ij} \left( r_{ij} \right) \cdot \Theta_{\sigma,ij} - \sum_{i=1}^{N} \sum_{j=i_1}^{i_N} \beta_{\pi,ij} \left( r_{ij} \right) \cdot \Theta_{\pi,ij} + U_{prom} -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_born.jpg b/doc/src/Eqs/pair_born.jpg deleted file mode 100644 index 5e6b6a729b50218fc5d37943261964bf478b04fe..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5099 zcmbtYcTm&Mw*LkYMAR6N8b|~psPx_mN*4hYr3*+X!5|Qd0Rd4IjC4X*kS?MSK!_Nc zg%CPY1QSA&P(+IKt~`D-_s-lm_rLc(JF`2pd*+cCJ^@@u0XI-P2m}ERD1a~k0$2}C92)sI4%M=;u!4>ro*JA2 zKx`}^7B)7}Q4Th)LkSST!pe38!p<$q!J}~T=xMQQy!_&qZr;YGf8$eBy8b9RA7N!p zFt}mkADNO?Md|B57zU31qZ|qR?KJp*<7ya_@NMz~|I~uv*{obCsp};W*xhEZ&a53UitMQ6V$y(Z|b(>I3J)$)h&c>J6GRR`Oi 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\\ - E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^4 \right] & - \qquad r < r_c \\ - E = & 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - - \left(\frac{\sigma}{r}\right)^6 \right] & - \qquad r < r_c -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_colloid_cc.jpg b/doc/src/Eqs/pair_colloid_cc.jpg deleted file mode 100644 index a64094ddad62c90cbdb547a8fe32a0727f421041..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 43501 zcmd43WmH^kvnJdG0_4GhTcZsjL4&&m4+#Va?k_m+#7egad)S2 zAD;I;b7sD?X6Ad(tTnTydad0*_U>EvU3FDmRsA^qxD0stURFUCfP#Vokbn9B9_Ij3 zfaj=aXlSU99MJS?mi*!Xw^1o(LP_=F@tQbHmMVtjluIx-3>DjFIZ zLQ;ALdTItBH4XJ+8vqOQ86heM3JN~pu?qkMpa4*xx_Ij3zsggyXsFLnFrV(~z67A4 zJwthhii+_96%+mWix((>XQ*h;@zDwBFbFy6B{hjiNL7q~Okxs)xYV5z635@E2J&f` zIJ*bM)^H0*1Vu+Xe zdfm(+AvyGfG=0Z+{=!&EcXNasCbrY5A2otZE(H^{mb7cK$F^(Gq@@iZ zbS3Og0F+8)sN71`w8&Vpah1S+?3c3vq~eF90dchkg|Yix8T@}2(u|^)>LrY6YI11! 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\frac{r^2-\left(a_1+a_2\right)^2}{r^2-\left(a_1-a_2\right)^2} - \right) - \right] \nonumber \\ -\nonumber \\ -U_R &=& \frac{A_{cc}}{37800} \frac{\sigma^6}{r} -\left[ \frac{}{} \right. \nonumber \\ - &&\qquad \frac{r^2-7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} - {\left(r-a_1-a_2\right)^7} \nonumber \\ - &&\qquad +\frac{r^2+7r\left(a_1+a_2\right)+6\left(a_1^2+7a_1a_2+a_2^2\right)} - {\left(r+a_1+a_2\right)^7} \nonumber \\ - &&\qquad -\frac{r^2+7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} - {\left(r+a_1-a_2\right)^7} \nonumber \\ - &&\qquad \left. -\frac{r^2-7r\left(a_1-a_2\right)+6\left(a_1^2-7a_1a_2+a_2^2\right)} - {\left(r-a_1+a_2\right)^7} - \right] \nonumber \\ -\nonumber \\ -U &=& U_A + U_R, \qquad r < r_c \nonumber -\end{eqnarray} - -\end{document} - diff --git a/doc/src/Eqs/pair_colloid_cs.jpg b/doc/src/Eqs/pair_colloid_cs.jpg deleted file mode 100644 index 8f5948fa54802fdd4cad392f011f26cd0126ea31..0000000000000000000000000000000000000000 GIT binary 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-\begin{document} \large -\begin{eqnarray*} -E_T & = & \sum_i [ E_i^{self} (q_i) + \sum_{j>i} [E_{ij}^{short} (r_{ij}, q_i, q_j) + E_{ij}^{Coul} (r_{ij}, q_i, q_j)] + \\ -&& E^{polar} (q_i, r_{ij}) + E^{vdW} (r_{ij}) + E^{barr} (q_i) + E^{corr} (r_{ij}, \theta_{jik})] \\ -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_comb2.jpg b/doc/src/Eqs/pair_comb2.jpg deleted file mode 100644 index 8b0e5ba51aca49633cbc7c5a572af8c131c85701..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 39601 zcmd?R2T;>*+b$TIbflv+L5S3Vh;)!%k|0QELICMVNg(ttB30=fDN6514TPrByV6Sn zNS7+oi|F#6ncY9W`+eu^clONg%x;*;%y0P3Q||U$_kG<@{!IV*2B3zhfz<$bcz6Jf zt3SXWEI=7RL_kPLNI-P;MMOk&gP4MZ`08_$oSc+`<|ZvI%}p8_I!0C|I(lXX8k$?2 zx0u=3?%cUU$8?wbE;~0X`yKW_p8(_}cu(wrISK|W+uI9i4{O_L|gha#y z_;@5&|9wggz#|~Q$H%86$0x)iCM5;n;S&%7t|q3T<)jm#XJBNyE3Rm0;h9oDPVzuP zN8cbRxo&iV3#9~m8E?rA6ctl;_qg{^CHPfBPC@N0T|Fze-2CdjKeGUme@!S4_&rd- z2Z1I1Kl+8qz7yR!$YCO!I#8%tQrbFa`3KOuFSR!d)mi_@mS0fFu53Spjw2-{QehDA 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b/doc/src/Eqs/pair_coul_diel.tex deleted file mode 100644 index f0b893d887..0000000000 --- a/doc/src/Eqs/pair_coul_diel.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} -\pagestyle{empty} -\begin{document} - -\begin{eqnarray*} - E & = & \frac{Cq_iq_j}{\epsilon r} \left( \frac{\epsilon}{\epsilon_D(r)}-1\right) \qquad r < r_c \\ - \epsilon_D(r) & = & \frac{5.2+\epsilon}{2} + \frac{\epsilon-5.2}{2}\tanh\left(\frac{r-r_{me}}{\sigma_e}\right) -\end{eqnarray*} -\end{document} diff --git a/doc/src/Eqs/pair_coul_dsf.jpg b/doc/src/Eqs/pair_coul_dsf.jpg deleted file mode 100644 index a891b3ad155a55d02824d33d8cb43c729ae4c794..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12261 zcmd72bzD^6_b)t@l+;j43>`x$D2+g$5Yp*z0Q&&p>T8O%qI)H$H0HAq& z0#z$3t)K`a;oL;c@(5lS4VJkfJ*woWyFGAmDi zr-8Yk{5;E;!v!PF`2B=-Hat|_H34}iQE?{gkS1hy^6;@rB*7!GxT`<^z7&mz#Onwq}i8yU z3^CMwoHScKRc(>;%q)dZnws@yaSD>d;;cS-%1ucXsYt+!1n{@r-9|2=P2%x$bMD8-P>E3fCcQvdqg;?rCUV%Akl^GZc 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\right)(r-r_c) \right] \qquad r < r_c -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_coul_soft.jpg b/doc/src/Eqs/pair_coul_soft.jpg deleted file mode 100644 index dad9c745ba6bbb555427ca7b6fb448bc2853caed..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 11309 zcmbVw2V7HIv+oX_08#}N=}nFFKtK=#0wF*MH8e4X03n1Vl!Sz?s3@Q!c*KH;VgW@! z=>pObJ*e0K1q2eif+QA<63E+}^WAgKyZ3kR_ud_Td*{!rS!>PAT5HeD5)hJDT$ask01afw7Z*b3MjOS|E9$;02~Pbo|=04>FWN?|9?Wt#KdF<06_de zY3t~i6e5WCgE)c3NL=OfK&%!;S;b-!t2h}{5X9?NG3igd^$(dp@s3p-O{GPHGOIc# zMpL6#@c@Vqr7~kcEbas1yi{@w3&hVrY?#2Ll0hs0u^KgokOBY_@~eDC3^5MG79f^S z4hnDsu_FM;$dmqoqyB*zF>Fvz0C1xxrX`a}aSYu}#Lc>v_V#wVo-wS17zV@Ck3ggl zlB0Fq=+s04Ee!zvw0X4`pt9;)UC_z4miD%`rdDR4`~RZ3xE}yoM*d-s`s#j(V=xl8 znVYj%EHiQp(QMVBf6>1c_)GG?2mhGQY<0fBe5Z?yi6t--7`m%YCDIe<%w*k^L;^8J z*YrPc;{SEWf2j2jJ+=nK#Kt7Y(7>s1;4UN6NZ@kQqR9+0ou*5s{dX(;zwGu89aiC= z`x*qQmsS8ZycwW0q6Uc1-v=aAe$pg-p_2WxE9g=@OaAsjC<~6RR&t017AqYQTCx8!!Mi0j7WzfB+nT9e_LF1z>?7 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\vec{r} \\ -F_{pp} & = & \frac{3}{r^5} (\vec{p_i} \bullet \vec{p_j}) \vec{r} - - \frac{15}{r^7} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r}) \vec{r} + - \frac{3}{r^5} \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + - (\vec{p_i} \bullet \vec{r}) \vec{p_j} \right] -\end{eqnarray*} - -\begin{eqnarray*} -T_{pq} = T_{ij} & = & \frac{q_j}{r^3} (\vec{p_i} \times \vec{r}) \\ -T_{qp} = T_{ji} & = & - \frac{q_i}{r^3} (\vec{p_j} \times \vec{r}) \\ -T_{pp} = T_{ij} & = & -\frac{1}{r^3} (\vec{p_i} \times \vec{p_j}) + - \frac{3}{r^5} (\vec{p_j} \bullet \vec{r}) - (\vec{p_i} \times \vec{r}) \\ -T_{pp} = T_{ji} & = & -\frac{1}{r^3} (\vec{p_j} \times \vec{p_i}) + - \frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) \\ -\end{eqnarray*} - -\end{document} - - diff --git a/doc/src/Eqs/pair_dipole_sf.jpg b/doc/src/Eqs/pair_dipole_sf.jpg deleted file mode 100644 index c591534550cf5c6a437f1fedf8ad695b6b4f7eb8..0000000000000000000000000000000000000000 GIT binary patch literal 0 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    ns@%IS(m86b6_BEj%57{Z;hhgo>P}jB9m}B$ zE|IY^LN|!?(JBsIkO)qW)*!G+9S)#~E zo-%iTdM38KpT;zGR9q!wfgtuHc9DyHQ@^Q~rjSziG}?{`#%eiY-1!Afm7US~g3QJj z1H@Aj1{}T_*((#vKlmmyBT}COm=f3+x6q$qn>2@%-!T30KmRW%+n-=aJp6 z+IZ9J!50B+cIsc0N-{MIiASa^+J-5%zQ&=#4R6LU=`uTzDi)8V%MOoGAV;G}Teio5 z&#yXO@JOt*t0zn+l}Ri&i^#`5S~0$40J<2^kqdgm*31uPpCeax8S{LQVx#xleZ5i7 zdVe8LsNH4)lPSFfK_7sW3~o=5&6uBXLW|poa&m+7b$dCCodQF(9Wz-MUA+_mh8{fww5og!fiv@WB&*&EyD0xt&lI$<<|ZDN8iH1b1vR2d=)tDL|!?vz^AW|4Fh zY2~GNP+j!ns}!?s`W=0}m2i%jJQCM)y^(g*{Zd;4NjJZRAYp~18)L=;H8A!+H$7w4 zE;m-@v~cKVo!#v!1meCL*02c_y5NxnR!eXlXEa2!kp+L?lYYec%S2I|SKmQVrbme= e_5e0^7|m7xoIAOPm;Lk>{BLpoZy&n8Q~m{2SZ_N3 diff --git a/doc/src/Eqs/pair_dipole_sf.tex b/doc/src/Eqs/pair_dipole_sf.tex deleted file mode 100644 index c653a37740..0000000000 --- a/doc/src/Eqs/pair_dipole_sf.tex +++ /dev/null @@ -1,51 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} -E_{LJ} & = & 4\epsilon \left\{ \left[ \left( \frac{\sigma}{r} \right)^{\!12} - - \left( \frac{\sigma}{r} \right)^{\!6} \right] + - \left[ 6\left( \frac{\sigma}{r_c} \right)^{\!12} - - 3\left(\frac{\sigma}{r_c}\right)^{\!6}\right]\left(\frac{r}{r_c}\right)^{\!2} - - 7\left( \frac{\sigma}{r_c} \right)^{\!12} + - 4\left( \frac{\sigma}{r_c} \right)^{\!6}\right\} \\ -E_{qq} & = & \frac{q_i q_j}{r}\left(1-\frac{r}{r_c}\right)^{\!2} \\ -E_{pq} & = & E_{ji} = -\frac{q}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ -E_{qp} & = & E_{ij} = \frac{q}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\ -E_{pp} & = & \left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right]\left[\frac{1}{r^3} - (\vec{p_i} \bullet \vec{p_j}) - \frac{3}{r^5} - (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r})\right] \\ -\end{eqnarray*} - -\begin{eqnarray*} -F_{LJ} & = & \left\{\left[48\epsilon \left(\frac{\sigma}{r}\right)^{\!12} - - 24\epsilon \left(\frac{\sigma}{r}\right)^{\!6} \right]\frac{1}{r^2} - - \left[48\epsilon \left(\frac{\sigma}{r_c}\right)^{\!12} - 24\epsilon - \left(\frac{\sigma}{r_c}\right)^{\!6} \right]\frac{1}{r_c^2}\right\}\vec{r}\\ -F_{qq} & = & \frac{q_i q_j}{r}\left(\frac{1}{r^2} - - \frac{1}{r_c^2}\right)\vec{r} \\ -F_{pq} &=& F_{ij } = -\frac{3q}{r^5} \left[ 1 - - \left(\frac{r}{r_c}\right)^{\!2}\right](\vec{p}\bullet\vec{r})\vec{r} + - \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ -F_{qp} &=& F_{ij} = \frac{3q}{r^5} \left[ 1 - - \left(\frac{r}{r_c}\right)^{\!2}\right] (\vec{p}\bullet\vec{r})\vec{r} - - \frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\ -F_{pp} & = &\frac{3}{r^5}\Bigg\{\left[1-\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[(\vec{p_i}\bullet\vec{p_j}) - \frac{3}{r^2} (\vec{p_i}\bullet\vec{r}) - (\vec{p_j} \bullet \vec{r})\right] \vec{r} + \\ - & & \left[1 - - 4\left(\frac{r}{r_c}\right)^{\!3}+3\left(\frac{r}{r_c}\right)^{\!4}\right] - \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + (\vec{p_i} \bullet \vec{r}) - \vec{p_j} -\frac{2}{r^2} (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \bullet \vec{r})\vec{r}\right] \Bigg\} \\ -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/pair_dipole_sf2.jpg b/doc/src/Eqs/pair_dipole_sf2.jpg deleted file mode 100644 index b9e57becf646322c2579b5dbb32f55db56ccb12c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 40855 zcmce-WmH>H*De~|Em(0Vp%An!6pDL+P%Ky>NGVWUix#Ii1wya_#Yu681gB6OTHLKT z#oY^+SI&37_uO;N828WJ8Do!RXY3_&%{kYc&$H(J^!;xDIpmefD*y%t20;1Y1Gt|9 z$OCY&u(7eRa2{?rI5@a?#Q1m*7a0)|0Wk#`5J*8rK|x8wNJ~jYPfbDbi0u(Q6B7#y z3nlGi&|_v0BQp#0{dWKnK1LU&Ck6%u;Jy>U2*3bfJ#_KV$^W<>n#IP##K3>}*OVN9 zfrX8M`OqmIJ}C|XKGr|J18{IDfOu?_&t$0{YnkCwKX;*F7m;%hs-YEzzVnDrt^*0a 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2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p_i}\times\vec{r}) \\ -T_{qp} = T_{ji} & = & - \frac{q_i}{r^3} \left[ 1 - - 3\left(\frac{r}{r_c}\right)^{\!2} + - 2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p_j}\times\vec{r}) \\ -T_{pp} = T_{ij} & = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \times \vec{p_j}) + \\ - & & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_j}\bullet\vec{r}) - (\vec{p_i} \times \vec{r}) \\ -T_{pp} = T_{ji} & = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p_j} \times \vec{p_i}) + \\ - & & \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} + - 3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \bullet \vec{r}) - (\vec{p_j} \times \vec{r}) \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_dpd.jpg b/doc/src/Eqs/pair_dpd.jpg deleted file mode 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= & A\left[\left(\frac{B}{r}\right)^{\rho} - e^{-\beta Z^2}\right]exp{\left(\frac{\sigma}{r-a}\right)} \\ -\phi_{3}(R_{ij}, R_{ik}, Z_i) & = & exp{\left(\frac{\gamma}{R_{ij}-a}\right)}exp{\left(\frac{\gamma}{R_{ik}-a}\right)}h(cos\theta_{ijk},Z_i) \\ -Z_i & = & \sum_{m \ne i} f(R_{im}) \qquad - f(r) = \begin{cases} - 1 & \quad ra - \end{cases} \\ -h(l,Z) & = & \lambda [(1-e^{-Q(Z)(l+\tau(Z))^2}) + \eta Q(Z)(l+\tau(Z))^2 ] \\ -Q(Z) & = & Q_0 e^{-\mu Z} \qquad \tau(Z) = u_1 + u_2 (u_3 e^{-u_4 Z} - e^{-2u_4 Z}) -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/pair_eim1.jpg b/doc/src/Eqs/pair_eim1.jpg deleted file mode 100644 index c243120b2a2076fa45697cbf10d05927295f6d98..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6824 zcmb_gXIK+XlMezyK#-1tp+{- z5fcAp#Kgq6N$!x6{H43(P(n(!AHqNrrjR1=By*e~O+{Y&)Ez3jM++wF-U3JzEp-p_{_9bUtDI_i+acZy{}G+bXkXA+oFr%_BHtHh$-!A!(g2F z@LQk)yCX9hAW@}*HN(Eja=$)xv)WA`CrH~9`N!Bz6jSP#N1sO=)TCYbd*a{q$Ci8e 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F_{hk} = - \sqrt{\delta} \sqrt{\frac{R_i R_j}{R_i + R_j}} - \Big[ (k_n \delta \mathbf{n}_{ij} - - m_{\mbox{\scriptsize{eff}}} \: \gamma_n \mathbf{ v}_n) - - (k_t \mathbf{ \Delta s}_t + - m_{\mbox{\scriptsize{eff}}} \: \gamma_t \mathbf{v}_t) \Big] -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_gran_hooke.jpg b/doc/src/Eqs/pair_gran_hooke.jpg deleted file mode 100644 index 36f34db6c6292af35a8f63c76dbf1b9396c631cf..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 5737 zcmcJTS5On&)`mlqCcXC-1Oh=p>CzRF&?F!T3Hl)@QUZh?G|~hFq=f(~A~h5d3^jCA zdPh1WfYL-dNC)L`ZvHvv?!P%}&8*ooYtMey#lBeYb3S?g9l#DVf*Jv+sHgytiv*mL z0fqoN8d_Rf8oG-@M@M&w{xSpoMX)h5GhXIk^83{)3gJ$3*U z4J{Ql9St=N?Iq@mD^wQ;0No`HPI?J0NhN(tZe>RX9$qQ5!Nag{K54j>O)~#=LtA`m zTKmZ8*!eVo;omRo0!|h21UVS|e^SZ`2RssJ+;2Bb6~Wy@)(3W%h%+vtkFCP)J(rjM zFV)oe&Pmkr8}#zfLVnZ`0YF&sSb4e<`0-+{dsEoxv{gY2iM!`WlQSE}lU)Wn(uA8Q zmW!$2{&Q}5p+q9NUwNTFrxVJO1EVq-ni@JB+OoS4sy$qtHr(**xT)nFWBG~nw93Sc zu(FGEgjCJSkW3;h0p)^QDbt$kis>G_%>Q- 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E''(r_c)) \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_hbond_dreiding.jpg b/doc/src/Eqs/pair_hbond_dreiding.jpg deleted file mode 100644 index b93044ed311457422e40d29494b7df4dae3368fe..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 32047 zcmd42bx>TJ7?@Z%Pq7{e9~=7_4k11f5g|SyAu%Zx8Sx8B5<)_9I&w;CYA_f~ zO!kuDB@F`=4VdPk4S@X=O#w)YhDHc@=mby!&;U<>|7hcX5e6m@9qS3&)5o_41OPPj zCumQAkF7n!B6y1R_}xDWgqTEhSj5~fUcOOzNKOD5F|Mvxt^XOwIO=jZlNGhZAiLD}3?#f*$a6{}|nyr2f;@VJJBb5uL9mTMk{O z)^fPzD+NBg#JAG)7+-EWqm>78Pv*lj1*35Ore4g>U{m0#ktv?^U1D|CXJcY z2cqV}I=*b~Sda~>@r6A1f(%mO8fCZ_w^cSg-+g$hrPVTSTtvimE`O%B`EvJ+@-QO( zWIz+QLzFw!?9jycZtVSEL&2m900#~_Jnl&h^6Inj9-gFdWWt~{y#}jmE*m>%xGYxL z)+GoXCO*N;vN`V+b)siM*|0mle&X26u9L9cE4tW&m`9G`eF00Jv5IjLz3T<)jckNi zb-c4*hP0K+g@!Y;r$uF2QwIfL>9o2xD6@&?$^fywdoz6juKeGv?VM9ZaqBDkF=chR zK4yM)^(pBf*QcT}vPgy;OGg_iBj+|t)pMk|c*Sf}ywM$IT?UxQi~6>(v=~cFzw&oQ zSqG*<MQOx~ON&==7_s8uiv$ybt$sX?M@1u`(jq#bP1w{!eW7Dz1IXLHVuUIjD!1^J3M6 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b/doc/src/Eqs/pair_lj_smooth.tex deleted file mode 100644 index 5aa5495c27..0000000000 --- a/doc/src/Eqs/pair_lj_smooth.tex +++ /dev/null @@ -1,15 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - 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 -\end{eqnarray*} - -\end{document} - - diff --git a/doc/src/Eqs/pair_lj_smooth_linear.jpg b/doc/src/Eqs/pair_lj_smooth_linear.jpg deleted file mode 100644 index b0626abae1199aec35611c9974f7d63ece5b768a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10372 zcmcI~cT`i|wr?;`UyWYP0B$QQDk%a82nYbruP?yW z1VA2e6G%u%2)ub++`M^{h?ty&_!?AXWTfQORCn%BQ&CgX&@t1~+`UIjP0hf@a1R7x zWo4zIe*k&F0%2xhWx4tVAR__f-7qI0paxvE0GI&;0N^!=Ya;)`^{|A%8w4cRy)SM9 z2ncTw+#tMhlbG}-AsOKM?HfSCo76;i*obNPG$VaPhC86L_lrHXu57 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a/doc/src/Eqs/pair_lubricate.tex b/doc/src/Eqs/pair_lubricate.tex deleted file mode 100644 index c7e3dd96ed..0000000000 --- a/doc/src/Eqs/pair_lubricate.tex +++ /dev/null @@ -1,17 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - W & = & - a_{sq} | (v_1 - v_2) \bullet \mathbf{nn} |^2 - - a_{sh} | (\omega_1 + \omega_2) \bullet - (\mathbf{I} - \mathbf{nn}) - 2 \Omega_N |^2 - \\ - & & a_{pu} | (\omega_1 - \omega_2) \bullet (\mathbf{I} - \mathbf{nn}) |^2 - - a_{tw} | (\omega_1 - \omega_2) \bullet \mathbf{nn} |^2 \qquad r < r_c -\end{eqnarray*} - -$$ -\Omega_N = \mathbf{n} \times (v_1 - v_2) / r -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_mdf-1.jpg b/doc/src/Eqs/pair_mdf-1.jpg deleted file mode 100644 index fb0d9d644f6fc10830f207768f6a29c7d3386ad2..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3128 zcmZuzX*kpi`~HnF#*k&~Wo!*)EG^1bvKPjdX;6%m5F%T)7$$2%rZF6H980E1#8}IA 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_{JIK})) \nonumber -\end{eqnarray} - -\end{document} - - diff --git a/doc/src/Eqs/pair_mgpt.jpg b/doc/src/Eqs/pair_mgpt.jpg deleted file mode 100644 index 2bede7f90f603e9c280e24fca18b376d4f8281a0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12874 zcmd72cTiK|_dXb!G-(mA(ITM)2r5cYnt&on5P{GMh|;75q!(!dQUyY20@4$DC;>tT zMS4?uN2T}Pq^`f+`Fy{>-|Rm-v%9nV-kEpanR{o>eV=>Ixz9Q8b2)bT8^DTuj(85B zpr8Q2|6PE~Nx)M84HY#tH5JXjiH3&e3hh-o+JA$Ek&*r?8w(J~#=^#Sjg#y8HTGK^ zY-~3`H*Rrr^YZduyM70JhX>5X!^?B|6~IUbP^0pspkM=Bwg9*Q6aY%9|6$|52F(>J zYFbJdR8+KA=;;^%018SfY5>g@HX!Xa(0xVrJDPMHZ}=sYP^OL_ zIIlm@jY$AM)pK$Uh|e4lkd)GLs~8-HJu=HGBb8SUZSP!80O@i+nmiTZzS z(rxI>cTjZAlNbal`TyQc-lXhD)Os`l5nR)+pBA{F0r!f^?ZIgq)S?7RfjJ}ZuR z7dLeSC|IA!KIIm-`rS&@fSx)H!h_iP%_3OS#y={?D;~OEZ(J0<`<>Zs+KD?#HIrdv z-zA#%dCn!^3)=m_`N73T_az`8gY>HQ_i?xKdbpsDwK=!DrCIDPyYz2JJF4@_eld5r zRGpY;FGuJ{PP1h6XGK@P8h*y8ryEZ~Vu@ytm0PcRGWO52ZFQGx%U zn_1p;PTS;{ZSJ=puhBq%3CO(4a?v~4wAnjM`U9!H2UhbGhg5GshJ%0Vl7RHGDB0M# 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-\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E & = & \sum_i \sum_{j > i} \phi_2 (r_{ij}) + - \sum_i \sum_{j \neq i} \sum_{k > j} - \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\ - \phi_2(r_{ij}) & = & A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} - - (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right] - \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\ - \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = & \lambda_{ijk} \epsilon_{ijk} \left[ \cos \theta_{ijk} - - \cos \theta_{0ijk} \right]^2 - \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) - \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff.jpg b/doc/src/Eqs/pair_tersoff.jpg deleted file mode 100644 index bd3e147192707ee8845611fb31abb71410e67006..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 36139 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(r_{ij} - r_{ik})^m \right] \\ - g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - - \frac{c^2}{\left[ d^2 + - (\cos \theta - \cos \theta_0)^2\right]} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_2.jpg b/doc/src/Eqs/pair_tersoff_2.jpg deleted file mode 100644 index 6cb8778a094253cc38776e110baef3e89948b75b..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13756 zcmb_?cTm&a({B)vCcUYlg(3t56s1Tn0!iqhNk?f?5;_PNK%^rrBp|&QdT*f#2-3kq z=w0a@K{|++=l8ttym#jQcklgvXU^=*nc3ZQ&Ys=R+1}hY0HnkuBqYS7*8?dj=}od*a&z#qad2|{{RE&QCwc-nB_g5+{Otm;0f+#^*CMWk{P#z4&6oHF5&8A3 zE**e~n1qP<#E&a~Uz%o7YHZ1Qor(=@aAFn6HguS)bibndf0JUU_Bi(>$ARTzGD3W&$FuyYc+g6V+M8GZEYMhVGwF-ucwAyW zGFMPiC^-Z}B-0?PaFL+!&_em+;PyQj4{JJYIi;zYAR7jgKpA|XCq-GSX3C6uM}H%qYDNjiJsojaDoR~-w2P|Ry*_&M1WxiW|^IQ_y>Vz(J)vD9Y&&% zrJi#N#z2V)V9cTTt^j-U&U}Q2F~T=J0B?R5RcWph9k2E%wrqzI0w2rm!nqV}pX{_! zrClF~N6S#LRM0eK53X(V{+)M{xzfFl*6TeSj*5KMYYdiN6TDBN;X3~9TjJq?su3j< 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zcyU?A1T3T-4Zq_A33%OhBb*?fcvJ6k0$}ACulwgUTSHZ^5N%EHHA-qmKRo^{&ns&3v(oO1SfSIlbmC-Qhfur qLLMb24xAIa-XVHlp#RLRi}99H|NWe?|8CCO|9}4fcnpC4PW)fvVu`x| diff --git a/doc/src/Eqs/pair_tersoff_mod.tex b/doc/src/Eqs/pair_tersoff_mod.tex deleted file mode 100644 index eafc4fdeeb..0000000000 --- a/doc/src/Eqs/pair_tersoff_mod.tex +++ /dev/null @@ -1,24 +0,0 @@ -\documentclass[12pt]{article} - -\begin{document} - -\begin{eqnarray*} - E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ - V_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{9}{16} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) - \frac{1}{16} \sin \left( \frac{3\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = & A \exp (-\lambda_1 r) \\ - f_A(r) & = & -B \exp (-\lambda_2 r) \\ - b_{ij} & = & \left( 1 + {\zeta_{ij}}^\eta \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ \alpha (r_{ij} - r_{ik})^\beta \right] \\ - g(\theta) & = & c_1 + g_o(\theta) g_a(\theta) \\ - g_o(\theta) & = & \frac{c_2 (h - \cos \theta)^2}{c_3 + (h - \cos \theta)^2} \\ - g_a(\theta) & = & 1 + c_4 \exp \left[ -c_5 (h - \cos \theta)^2 \right] \\ -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_tersoff_zbl.jpg b/doc/src/Eqs/pair_tersoff_zbl.jpg deleted file mode 100644 index 20d60d225689e11d7f347cfec1106a6e2356da05..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 392677 zcmeFY2UJtrw>KJ^bdX*pD$+vlMIZ_S0z&8=A|NgFCIKT+q}L-|>Oo2f9jPKUp(s_l zfJc%bAWah$jMBb%&i(%Pj&Hngj5pqWW4!OaaTjCnJy~n*#r~~5_gud@*W~=&ISz2q z#L(CfKt%-rP*HvW=L8m7V|{(7g%!lm_>RHf4b0!&LqY{~SyL zGms*;Q)D^Mkgy1f{E;HRjfx1N$ke~clY?$nC|XA|C0Z~Lb;Rjhj00XhXlAs|NYDVo2S5lNXmTuU4G9xi&v1X zHRZ}lIfMcF06#zwzzYxva0grl+y>kN03y8L6wCmCesD;1n4gbt#O0fmx8x;r**M5k zPUf*FadZASOlyAaDYv~ 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f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\ - f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l} - 1 & r < R - D \\ - \frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) & - R-D < r < R + D \\ - 0 & r > R + D - \end{array} \right. \\ - f_R(r) & = & A \exp (-\lambda_1 r) \\ - f_A(r) & = & -B \exp (-\lambda_2 r) \\ - b_{ij} & = & \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\ - \zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk}) - \exp \left[ {\lambda_3}^m (r_{ij} - r_{ik})^m \right] \\ - g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} - - \frac{c^2}{\left[ d^2 + - (\cos \theta - \cos \theta_0)^2\right]} \right) -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_vashishta.jpg b/doc/src/Eqs/pair_vashishta.jpg deleted file mode 100644 index ca5f118a874cb28836144855edb1b60662528726..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 73306 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\frac{\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} - {1+C_{ijk}\left[ \cos \theta_{ijk} - \cos \theta_{0ijk} \right]^2} \times \\ -& & \exp \left( \frac{\gamma_{ij}}{r_{ij} - r_{0,ij}} \right) - \exp \left( \frac{\gamma_{ik}}{r_{ik} - r_{0,ik}} \right), r_{ij} < r_{0,ij}, r_{ik} < r_{0,ik} -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/pair_yukawa.jpg b/doc/src/Eqs/pair_yukawa.jpg deleted file mode 100644 index 103edc604321d02e39545dd4e55acac3884edc8c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2189 zcmbW2cTm%b632gmgd!q@8XzG^QIR4=BM>o0x+o0bg(i3=QZz)R9#S3ZF;RHm= zA;l+03mv2e6X1aeNCGiPRRrX~NDB(&>3cIb_vf4U*_rP@`<>mL{bN@+DVzmlFWEZS z0w53wu>T%_kOx=+5K%A~EDHH95C}v}{IG=hcVwibBo9Mn z9fheP5J)6aURhIHQ(YUbj#L+R15y%zFGvIgf&#*q02}}TBBDQf`~^f@6f6c3k@%iH zCkueUA|Mg4sF)~N>WAZp8w`Pp$sHA!H^wR`x=1K#;rXHr%4nX8XD9jssFnlP)cvBXm85 zzc`6xwA&nUna@bx^^P!c?#9;z<4;^%ElW^v!z%rW-applyC?)6`moSR3!PiRRL{Qh 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\left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -V_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -F_{IJ}\left(X\right)=-X \\ -P_{IJ}\left(\Delta r\right)=1 \\ -W_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ -G_{JIK}\left(\theta\right)=\left(cos\theta+\frac{1}{3}\right)^2 -\end{array}\right. -\end{eqnarray*} - -\end{document} diff --git a/doc/src/Eqs/polymorphic5.jpg b/doc/src/Eqs/polymorphic5.jpg deleted file mode 100644 index 500238b2a9b5b96c752cc3a8e3e260624d8111a1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 30052 zcmd3NXHXPh-{p`bD3U>PngNC=NRpgk21&yJk|jzSlH??!}U;^L(aPj`BJv@9uTq2yi 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\frac{1}{3} \sum_{n = 1}^{N_a} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b}) + - \frac{1}{4} \sum_{n = 1}^{N_d} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + \right. \\ -&& \left. \frac{1}{4} \sum_{n = 1}^{N_i} (r_{1_a} F_{1_b} + r_{2_a} F_{2_b} + - r_{3_a} F_{3_b} + r_{4_a} F_{4_b}) + - {\rm Kspace}(r_{i_a},F_{i_b}) + - \sum_{n = 1}^{N_f} r_{i_a} F_{i_b} \right] -\end{eqnarray*} - -\end{document} - diff --git a/doc/src/Eqs/transform.jpg b/doc/src/Eqs/transform.jpg deleted file mode 100644 index 4c591c4f9b8a7cb3fb35f460c7e78caba712c667..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 60790 zcmeFY2Q*w?`!9a<9?_#t1ks5uh>3_ECWsy;q7x-LVJ49v2tt$~NYv;FMrWc&B+-KC zh9LTkFeZ#~Prl#Z`~Kc_*Zr+^?|=R8UGH7%ZuXpK&e`Y8e)fLKXFvNnr{7N(fwP9X z2D$(l85y7t{sE^;jFbl2+VGoZFkOQiI^YEWVAyx`^SeiW7680`0{zYOuAR5Gu{}>S z3y=X603*N&usAve_-Wm|c?0+_3w{D@4VE$KKhOFvoBfY3usFK}H~|3JP4Mzv=Kv>f 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