1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 &SPLINE 6 EMAX_SPLINE 1000000.0 7 &END 8 &CHARGE 9 ATOM O 10 CHARGE -0.8476 11 &END CHARGE 12 &CHARGE 13 ATOM H 14 CHARGE 0.4238 15 &END CHARGE 16 &BOND 17 ATOMS O H 18 K 0.05 19 R0 0.97572 20 &END BOND 21 &BEND 22 ATOMS H O H 23 K 0.05 24 THETA0 1.82422 25 &END BEND 26 &NONBONDED 27 &LENNARD-JONES 28 ATOMS O O 29 EPSILON 78.19580 30 SIGMA 3.1655 31 RCUT 5.0 32 &END LENNARD-JONES 33 &LENNARD-JONES 34 ATOMS O H 35 EPSILON 0.0 36 SIGMA 3.1655 37 RCUT 5.0 38 &END LENNARD-JONES 39 &LENNARD-JONES 40 ATOMS H H 41 EPSILON 0.0 42 SIGMA 3.1655 43 RCUT 5.0 44 &END LENNARD-JONES 45 &END NONBONDED 46 &END FORCEFIELD 47 &POISSON 48 &EWALD 49 EWALD_TYPE ewald 50 ALPHA .40 51 EWALD_ACCURACY 1.0E-2 52 GMAX 11 53 &END EWALD 54 &END POISSON 55 &END MM 56 &SUBSYS 57 &CELL 58 ABC 13.5 13.5 13.5 59 &END CELL 60 &COORD 61 O 11.667599837210 7.964352234664 0.059453614019 62 H 10.873359634781 8.005423314626 0.665667823055 63 H 11.364979095795 7.770411108906 -0.873716837951 64 O 2.314161441602 5.011228167767 2.784706973673 65 H 1.663128370368 5.686998340596 3.130381117447 66 H 2.659721328394 5.306531429441 1.893985965664 67 O 10.262864742466 5.548805003571 11.360725453725 68 H 10.424041748648 4.666485986338 11.802918991113 69 H 9.436479204754 5.494708086386 10.800225647804 70 O 5.937092785694 12.752770338234 7.554822749656 71 H 6.459679552548 12.731874699056 8.407152758147 72 H 6.560379344025 12.890048310674 6.784973290144 73 O 1.052476316752 3.192494253568 0.284763135867 74 H 1.009686510209 3.892635795528 0.997483876183 75 H 1.385134340137 3.601676794269 -0.564888471374 76 O 11.621014134223 7.899470257763 6.835708666826 77 H 10.723243819476 8.290315257093 7.038806299646 78 H 12.107936378358 8.496446358905 6.198114886544 79 O 3.255054397643 5.532098285916 13.500752220167 80 H 3.169785700155 4.860242146843 12.764995074351 81 H 3.889107504717 6.253294143532 13.221731148935 82 &END COORD 83 &TOPOLOGY 84 CONNECTIVITY MOL_SET 85 &MOL_SET 86 &MOLECULE 87 NMOL 7 88 CONN_FILE_NAME topology_fist_WAT.psf 89 &END 90 &END 91 &END 92 &END SUBSYS 93&END FORCE_EVAL 94&GLOBAL 95 PROJECT H2O_TMC 96 RUN_TYPE TMC 97 PRINT_LEVEL LOW 98 WALLTIME 10 99 #TRACE 100&END GLOBAL 101