From 5110c9d0d5483212f68f828bcaada94efcc79d6e Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Fri, 16 Aug 2024 20:47:20 +0900 Subject: [PATCH] Correct the freezing bond for GOAT-REACT --- lib/__pycache__/cmmde_dcdftb.cpython-312.pyc | Bin 13634 -> 13634 bytes lib/__pycache__/cmmde_orca.cpython-312.pyc | Bin 4131 -> 11151 bytes lib/cmmde_orca.py | 5 ++++- 3 files changed, 4 insertions(+), 1 deletion(-) diff --git a/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc b/lib/__pycache__/cmmde_dcdftb.cpython-312.pyc index 74ccf70dfd0663d9317e95dff680231f42f064c5..ea0b647ed752fe47c1cb75cbdeaadce13e8d238e 100644 GIT binary patch delta 21 bcmX?}&eHdV8a>}Im5%G3Vmbhq3h&63($ zC+3{<|Nr;j&wtv9|IKPO5%82c&6!Zh}@G! zU^T;UE&Tq5Yr|5SEU`wUEKCDljf@tpToa>%Rm17C8b+V762yjvX~Y~WW5{X%p<|3_ z#S%@Dgb7O^j9H=}El8WCrp+pGj@4wFB?^+Mw``L*Ej3wEqKLk;;jsF{g2+EX*0a8ktVK>X@@=<%Yo{O4TFt0gpPFE^HmeaPCJT zWZ!-zW$2ZZp%+qyo@3uM+&cD6!=ao?$NFW0zNYTT5Blu7A-W?k^J?_tJWaK`=M6_x|yw%+nAG&Mj5% zHF6&uio30fYf#5A_^xxO6?X5a;?KzV7j^z-tY`Co22E8 zLd(0VT5Q=CIa>#GkdlrLg${?R4pNRqUhDEcaX_y{(z~G0>#Ubia9s6u$yz=($hCgE zGPG>jMSRc+lXO<0!L91^tc<9){2NNA?3n|;E3{4=@T*lN8%mLZ6%spuqo@Hk7EIg)=4%SQ8`5&t1)!vz&Y!@>p>Fi?e|3K%1dR(2( z_v?8IPaf8DvggECEvMm5DWo3NODQ-%QO)IfxlZ+!R^WbG&&hU6-wMjv`+=(NZdv!C zK7FW)>p2oPuZp`MSQXcIB<`^)u3sIO?U%mMOt2Hb+w`y#zt)u5 zj;LxKkhLC~?E@XeFlY`z|FkJG#2$)XP_;TJTRk-Ai>kOG87HrGZ`qP6W>}Uz)K*j# zH*zHIV^!Sfk+>(SxQj>PVyd{YBXMz6-1w2WgevaRk+_HTnPx7cj!Eg6QQSFNPB~YT zhjz}gs`Yn{w7#N>yL=>$Q^j355|>iNT~)_ruc^$zw5o<{vW7!5w5p1`u8zyzP_ewG zs^NyZ2E~0}SH;~_$7OG+SbnOi;g-4vh2>|exZ6kKGOD;cGOoU3vv*ZIey*zFuB_qE zDrMDhFWx;8x1ox2$hdls6&duIq_F%mRShm#!=V{^sfw%p zso~H_KUKxKWqXI>Ua8_HW!#~D{#+F|CF2gY_X|~==SbWyRdMefiTjl*Zu&^vrYg>R zB<{5;&UYm4GgX{l9rq%jawmVSsv#h2sITOU85Iq`QPnV`u0hf32fvEozcw<2{O2wW z@r*c6j1ei#dV_{|NNC`nXT($OLt<7G~EKnt_ZsK zLlfhI7Jg=olz%mjiP|U^0V&U{Q_v>Z$C*Y7@S$L)5e~zkz(D!wiD4k<&_*Ojq7vEZ z5%i$W?at^a(S$#lU^80k`G%lNbE~YN3yD8x=V;L2@c0B>0z?G;q}%Uy3kFy&f(E=9 zlQ-kY#U{$(otfx+zR@q}CMSXpAfN>iLg1xq*5M2YI_HcNR7RE~ap0o^2I$ewDd?Sn zpf4ckBgs@enK5C$6ANgAK9`_P#Tm#1Y(*=J$uOj9GT;b7ICwE3(lEz{Bk7C@QHEz} zhclEhW43g#U?KMDaxBTQ84DJp-=FaYX6cMo6qJvKNIcGrL=%E$Jwu&$`g|^$T4WO} z7f!Pb72qOaDw zxQU|T;iu6w%K-z^9X%`YIHFVce2#Q74v6Onw6Q?}4AGrSVQ!I~4<*x}7f?X*t;W(d zLS__$$DMP*P{8M-LsJ14b?*7bIZ>%ZpKt^{K}@DHq$84!uCbCiY)H@|C-vA#!R$;X zQfV$6O{7!bYlbpL*`>@aISTM0{L~}G0rn|RVv0?rs983QotDo2aGVu=LF!K+LCQ4n z^jQYw3x$dQHDyM6P*+0MQju^BZ&BW;5F1~{AxFQJ0KAs14^Rh!IYgFc>$VjK^=(t+R9=L@7tP6gI zgG71RHC8H*ClO8KWMF^LZXSi3Q0Bs9>WQ=Ir6fw$Bo}2w-`&wfI3^##F%wh-UmR_a z4#G8HQ<=`-+^pN-q(cv9Xljz433%s$H$Ul^3kE$7f98aef8X_>#u2m;c1h4W>8VT$ z!-XTs`3P>T6b1ByBo?NSmiD_cO+CSY_r4<(n1yRe`OyJfMU`}Vq2K6PUjVKKG@f(H z5e#{pnO2HILbN~R_IPQj;hHIGX4c~mdFlJK7vX_0>+rh*K3U;0igJ72htph$Mgk;7 z%>`+iz6W||C+Q%fStuALff+9yLMJm);quHOme9x~BTrZ^W9V@OoYV9y+-GWXjt+(- z2W)U$Wm9SKE+IG=M4~m1S|GYvdWLp{L>!2Klg>HcoYxWZ+{aFV1K{LT0Mr5-@UXSP^2>2faW+5Rsfk;5~1ERvtg6V0R zo)KkSj*tVXwNsQxkV+JC%wpj-sL9Nf#|sI8!hs}(Is_64Z-dA{Xh@60>zVYUJ=6$9 zJZ`td0P8enh&g~JfqFhfOz_kh@Vk-o=!i1r@w;d*_8Uwfri-2w(cp-CmZqm@$SBNu z(HYb-i0Tjcrw-EGvyMq0Sd+7W|{W_s>A<4zjvz1(C6M}vj%?v@GT8>52{cyEEPCgbI z#fc#3@zWvb(1Rf~inmnI#bM?PMtMF8<}}Pk^d7-f6pYK#d=whRQ7C9(3<`!+GPcHo z9dqREKo<-v;0HW3paMN9lKv)qz($%@;^UGlM%X?Mr=lPXPb<6`BGR}7Lk-O|LB~W> z%Yrr>jSB{N@R-#|nnV9_RWQJyMDLtn!lA~{cod9L7>x)E!NJfInikN&!&`$iq9H_Z zI{j>!1+U?20jB;!I0D}xcxDOKy3r*HgHIeJ4dDc{6f$STOD@OQv~Wz?%yVHTx|$O7i)d~LX1vI`LeoZ!$dcgLWyp#s)f`!c z42DsnM1lcKEhPc3XV;cl2s?qk@){G#d9*g650ZJDB`e+nQ9N2wPom57C|gKQcAjM! 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zgCK$+A~m^4z=P;XZ{nd8RJ;h{#gl;?3O$H3vsv7N4|e9gH{W~Tdv9j%EdIAoedW@$ WdyJT@NcyvNc>w5f7(jEUiTxM!Sj#~G diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py index 4b61c4c..6392775 100644 --- a/lib/cmmde_orca.py +++ b/lib/cmmde_orca.py @@ -186,7 +186,10 @@ end print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f) print(' FREEFRAGMENTS {}'.format(free_fragments),file=f) - print(' FREEZEBONDS {}'.format(freeze_bonds),file=f) + if job == 'GOAT-REACT' or job == 'goat-react': + print(' FREEZEBONDS False',file=f) + else: + print(' FREEZEBONDS {}'.format(freeze_bonds),file=f) print(' FREEZEANGLES {}'.format(freeze_angles),file=f) print(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f) print(' FREEZEAMIDES {}'.format(freeze_amides),file=f)