&MOTION &MD ENSEMBLE NVT TEMPERATURE 323 &THERMOSTAT &NOSE TIMECON 1000 &END NOSE &END THERMOSTAT STEPS 500 TIMESTEP 0.5 &END MD &CONSTRAINT &COLLECTIVE COLVAR 1 TARGET 0.0 INTERMOLECULAR &END COLLECTIVE &LAGRANGE_MULTIPLIERS &EACH MD 1 &END EACH FILENAME =Lagrange.dat &END LAGRANGE_MULTIPLIERS &END CONSTRAINT &END MOTION &FORCE_EVAL &SUBSYS &COLVAR &COMBINE_COLVAR # CV1: CN(O1-H) &COLVAR &COORDINATION KINDS_FROM O1 KINDS_TO H ND 26 NN 12 R0 [angstrom] 1.35 &END COORDINATION &END COLVAR # CV1: CN(O2-H) &COLVAR &COORDINATION KINDS_FROM O2 KINDS_TO H ND 26 NN 12 R0 [angstrom] 1.35 &END COORDINATION &END COLVAR # CV: CV1-CV2 VARIABLES X Y FUNCTION X-Y &END COMBINE_COLVAR &END COLVAR &CELL ABC 12.42 12.42 12.42 ALPHA_BETA_GAMMA 90.0 90.0 90.0 &END CELL &COORD O1 3.872005 -4.707724 5.510320 H 4.390892 -5.364676 6.035861 H 3.285568 -4.264330 6.156826 O2 -3.490378 1.775810 4.299541 H -3.370791 0.801610 4.357486 H -3.529559 2.058741 5.247298 O 4.553203 2.918706 5.349826 H 3.615208 3.260334 5.525130 H 4.459019 2.601508 4.430127 O -2.525688 -0.141569 -3.469945 H -2.066321 0.417865 -2.855435 H -1.862082 -0.818961 -3.919455 O -3.749538 4.692768 5.592644 H -4.680769 4.876838 5.833326 H -3.941659 4.628835 4.597337 O 5.658530 -0.078542 2.318971 H 6.362267 -0.564129 2.858640 H 6.193049 0.723502 2.010827 O 4.012381 -5.587481 -0.364838 H 3.202430 -5.501932 0.349912 H 3.847507 -4.865025 -0.958873 O -2.684960 -3.121221 -1.234802 H -3.063843 -2.375047 -1.775050 H -2.158242 -2.581657 -0.650413 O 5.480234 -3.213615 3.060315 H 4.645308 -3.235067 3.533505 H 5.148169 -2.990403 2.091332 O 1.948980 3.846198 5.791124 H 1.478863 2.974750 5.658155 H 2.077615 3.913784 6.789942 O 4.046026 -3.854662 -3.037670 H 3.160631 -3.739389 -3.514671 H 4.368641 -2.949191 -2.828740 O 1.955964 -1.843134 1.053410 H 1.508493 -2.409045 1.722061 H 1.539747 -2.070982 0.095598 O 0.797153 -5.696811 -4.968269 H 1.577144 -6.302733 -4.846480 H 0.509361 -5.787933 -5.890667 O 4.865701 3.735419 -3.226412 H 4.530115 2.820107 -3.252093 H 5.361336 3.935395 -2.390887 O 2.971650 -1.637002 5.153320 H 3.770623 -1.963772 5.609282 H 3.244073 -0.776986 4.652006 O -0.100848 1.878080 5.755411 H 0.152632 0.992804 6.133159 H -0.061327 1.699766 4.757432 O 1.332290 -3.098219 3.624853 H 1.954590 -2.630453 4.244200 H 1.004337 -3.857846 4.165046 O -2.367775 2.811855 2.231221 H -1.594953 2.256099 2.291405 H -2.684657 2.675381 3.146861 O 0.842852 -0.636692 -5.578292 H 1.618867 -0.848321 -6.253635 H 1.308344 -0.494157 -4.685110 O -1.182210 -0.744346 0.230045 H -1.212125 0.184110 -0.077442 H -1.045894 -0.753176 1.200886 O -3.840390 3.389722 -3.104291 H -4.254924 4.262002 -3.128421 H -2.906930 3.579256 -3.170284 O 4.946620 4.496264 2.175238 H 4.609509 3.865321 1.524977 H 4.206176 4.994308 2.600754 O 4.264735 1.053524 -3.187191 H 4.657119 0.953356 -4.097340 H 4.377771 0.216293 -2.654381 O -5.178689 6.067155 -2.647951 H -5.334774 6.572950 -1.816616 H -5.957879 6.341724 -3.161424 O 4.832104 -2.129289 0.718995 H 5.194557 -1.353594 1.247710 H 3.857858 -1.998983 0.751301 O 2.126846 0.957293 1.693783 H 2.885991 1.409588 1.345520 H 2.180523 0.045326 1.282065 O -5.749928 -5.034892 -0.334381 H -6.640056 -5.383404 -0.141474 H -5.895661 -4.138547 -0.545963 O -4.895952 4.660281 2.671855 H -5.864209 4.804940 2.526110 H -4.751992 3.694607 2.357745 O 5.551288 0.813521 -5.624350 H 6.432557 1.109773 -5.453512 H 5.211526 1.557559 -6.255609 O 0.716131 -1.915346 -1.273321 H 0.378823 -2.727834 -1.746014 H -0.082535 -1.570408 -0.814422 O 3.867016 2.703763 0.098733 H 4.699829 2.700928 -0.368122 H 3.268660 3.296464 -0.452745 O -1.106420 -1.354634 2.946886 H -0.368370 -2.031276 3.075097 H -1.887293 -1.948058 3.148941 O 2.113126 -5.645567 1.375875 H 1.240471 -6.055769 1.229112 H 2.435463 -6.007560 2.201727 O -0.645770 -3.845901 -2.854448 H -1.587043 -3.964129 -2.472214 H -0.238710 -4.634399 -3.127724 O -5.287264 2.061303 1.459128 H -4.400527 1.916408 1.816519 H -5.189404 1.843185 0.434457 O 1.975127 -3.405085 -5.271071 H 1.494594 -4.204967 -4.880091 H 1.461135 -2.603737 -5.513030 O -1.206576 3.883993 -3.393326 H -0.931018 4.131264 -4.307074 H -0.926382 4.665917 -2.926926 O -5.429262 -5.023151 4.323895 H -6.096006 -4.422296 3.913118 H -4.967592 -5.206835 3.455478 O 2.930714 5.811698 3.659813 H 3.393971 6.476563 4.245390 H 2.534652 5.247766 4.367629 O -4.065065 1.514655 -5.158666 H -3.528399 0.907997 -4.605339 H -3.949676 2.310204 -4.633465 O 3.428495 0.591848 3.999204 H 2.789025 0.719136 3.261934 H 4.284804 0.222448 3.627185 O -4.630535 -1.013568 4.002355 H -5.327148 -1.239945 4.658843 H -4.202287 -1.876105 3.815030 O -0.213434 1.308195 3.131858 H 0.567890 1.473664 2.615630 H -0.363975 0.320067 3.156384 O -1.974537 5.085432 0.568129 H -2.352904 4.263489 1.066709 H -2.519248 5.789875 0.979214 O -1.325278 -1.862162 -4.902095 H -0.678952 -2.386634 -4.374361 H -0.593066 -1.322251 -5.420965 O -5.147301 1.811269 -1.310305 H -4.878723 2.536999 -1.901290 H -5.487295 1.120914 -1.880974 O 4.979789 -1.201012 -1.977155 H 5.941704 -1.130116 -2.193882 H 4.967092 -1.460300 -1.038543 O -0.469115 1.398650 -1.741971 H -0.731499 2.173919 -2.215462 H 0.252211 0.989961 -2.239582 O 0.010625 5.911025 -1.147553 H -0.058408 6.872698 -1.105864 H -0.832538 5.551304 -0.649629 O 5.677280 -1.689810 6.007780 H 6.093003 -2.350019 6.501634 H 5.773067 -0.984015 6.702517 O -2.573200 -5.775406 -4.240503 H -2.436859 -6.653708 -4.586184 H -3.420222 -5.784020 -3.752449 O -4.919822 -1.445747 -3.220654 H -5.009280 -2.263354 -3.750183 H -3.977994 -0.946658 -3.331797 O 2.295443 4.421530 -1.240160 H 1.344666 4.424404 -1.000321 H 2.632328 5.310810 -0.953192 O -5.655259 -3.909047 -5.299975 H -4.912395 -4.127593 -5.888429 H -6.309743 -4.418941 -5.750264 O -0.348751 4.951709 2.936755 H -0.655249 4.193492 3.550794 H -0.874882 4.841301 2.096733 O -2.763668 -4.012708 -6.201707 H -2.741034 -4.758589 -5.509274 H -2.299386 -3.232347 -5.845840 O -2.821788 -3.475781 3.501622 H -2.978811 -3.945210 4.356740 H -3.145297 -3.987215 2.778416 O 2.485980 4.690688 -3.963884 H 3.441710 4.419679 -3.688462 H 1.948069 4.576602 -3.106801 O 1.642359 0.097609 -3.121736 H 1.668888 -0.674351 -2.555770 H 2.498800 0.548887 -3.124940 O -1.179178 4.241083 6.014518 H -0.939502 3.288750 5.926692 H -2.123537 4.408282 5.797319 O -0.437421 -4.010365 0.558584 H 0.327601 -4.016540 1.183799 H -1.115998 -4.357865 1.182897 O 5.851917 5.653862 5.800588 H 5.368472 4.887229 5.468420 H 6.297453 6.216848 5.045688 O -0.395343 -5.254002 4.656198 H -0.545720 -6.085718 4.090792 H -1.163486 -4.889974 5.101374 O -3.834425 -5.496519 1.741077 H -4.238776 -6.312887 1.998294 H -4.412741 -5.380034 0.960878 &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH-q1 POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-BLYP-q6 &END KIND &END SUBSYS &DFT CHARGE 0 &MGRID CUTOFF 400 &END MGRID &QS EPS_DEFAULT 1.0E-12 &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 200 &OT MINIMIZER DIIS &END OT &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &END DFT &END FORCE_EVAL &GLOBAL PROJECT 64H2O_CV-CN RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL