Project ID: plumID:19.001
Source: cv-s.dat
# vim:ft=plumed # choose units - by default PLUMED uses kj/mol, nm, and ps # UNITS ENERGY=kcal/mol LENGTH=A ############################################################################################################# # ATOM SELECTIONS and CV definitions ############################################################################################################# d-g3: DISTANCE ATOMS=91,1339 d-u4: DISTANCE ATOMS=121,1339 d-u5: DISTANCE ATOMS=151,1339 d-u6: DISTANCE ATOMS=181,1339 d-a7: DISTANCE ATOMS=214,1339 d-c8: DISTANCE ATOMS=245,1339 d-c9: DISTANCE ATOMS=276,1339 d-a10: DISTANCE ATOMS=309,1339 d-g11: DISTANCE ATOMS=343,1339 d-g12: DISTANCE ATOMS=377,1339 d-u13: DISTANCE ATOMS=407,1339 d-c14: DISTANCE ATOMS=438,1339 d-a15: DISTANCE ATOMS=471,1339 d-g16: DISTANCE ATOMS=505,1339 d-g17: DISTANCE ATOMS=539,1339 d-u18: DISTANCE ATOMS=569,1339 d-c19: DISTANCE ATOMS=600,1339 d-c20: DISTANCE ATOMS=631,1339 d-g21: DISTANCE ATOMS=665,1339 d-a22: DISTANCE ATOMS=698,1339 d-a23: DISTANCE ATOMS=731,1339 d-a24: DISTANCE ATOMS=764,1339 d-g25: DISTANCE ATOMS=798,1339 d-g26: DISTANCE ATOMS=832,1339 d-a27: DISTANCE ATOMS=865,1339 d-a28: DISTANCE ATOMS=898,1339 d-g29: DISTANCE ATOMS=932,1339 d-c30: DISTANCE ATOMS=963,1339 d-a31: DISTANCE ATOMS=996,1339 d-g32: DISTANCE ATOMS=1030,1339 d-c33: DISTANCE ATOMS=1061,1339 d-c34: DISTANCE ATOMS=1092,1339 d-a35: DISTANCE ATOMS=1125,1339 d-a36: DISTANCE ATOMS=1158,1339 d-g37: DISTANCE ATOMS=1192,1339 d-g38: DISTANCE ATOMS=1226,1339 d-3: COMBINE ARG=d-g3 PERIODIC=NO d-4: COMBINE ARG=d-u4 PERIODIC=NO d-5: COMBINE ARG=d-u5 PERIODIC=NO d-6: COMBINE ARG=d-u6 PERIODIC=NO d-7: COMBINE ARG=d-a7 PERIODIC=NO d-8: COMBINE ARG=d-c8 PERIODIC=NO d-9: COMBINE ARG=d-c9 PERIODIC=NO d-10: COMBINE ARG=d-a10 PERIODIC=NO d-11: COMBINE ARG=d-g11 PERIODIC=NO d-12: COMBINE ARG=d-g12 PERIODIC=NO d-13: COMBINE ARG=d-u13 PERIODIC=NO d-14: COMBINE ARG=d-c14 PERIODIC=NO d-15: COMBINE ARG=d-a15 PERIODIC=NO d-16: COMBINE ARG=d-g16 PERIODIC=NO d-17: COMBINE ARG=d-g17 PERIODIC=NO d-18: COMBINE ARG=d-u18 PERIODIC=NO d-19: COMBINE ARG=d-c19 PERIODIC=NO d-20: COMBINE ARG=d-c20 PERIODIC=NO d-21: COMBINE ARG=d-g21 PERIODIC=NO d-22: COMBINE ARG=d-a22 PERIODIC=NO d-23: COMBINE ARG=d-a23 PERIODIC=NO d-24: COMBINE ARG=d-a24 PERIODIC=NO d-25: COMBINE ARG=d-g25 PERIODIC=NO d-26: COMBINE ARG=d-g26 PERIODIC=NO d-27: COMBINE ARG=d-a27 PERIODIC=NO d-28: COMBINE ARG=d-a28 PERIODIC=NO d-29: COMBINE ARG=d-g29 PERIODIC=NO d-30: COMBINE ARG=d-c30 PERIODIC=NO d-31: COMBINE ARG=d-a31 PERIODIC=NO d-32: COMBINE ARG=d-g32 PERIODIC=NO d-33: COMBINE ARG=d-c33 PERIODIC=NO d-34: COMBINE ARG=d-c34 PERIODIC=NO d-35: COMBINE ARG=d-a35 PERIODIC=NO d-36: COMBINE ARG=d-a36 PERIODIC=NO d-37: COMBINE ARG=d-g37 PERIODIC=NO d-38: COMBINE ARG=d-g38 PERIODIC=NO # definition for ion restrain (by coordination for all ions from QM region) d1_lp1: ... DISTANCE ATOMS=17,1311 ... d2_lp1: ... DISTANCE ATOMS=20,1312 ... d3_lp1: ... DISTANCE ATOMS=22,1315 ... a1_lp1: ... ANGLE ATOMS=17,19,1311 ... a2_lp1: ... ANGLE ATOMS=1312,1313,20 ... a3_lp1: ... ANGLE ATOMS=1315,1316,22 ... a4_lp1: ... ANGLE ATOMS=12,20,1312 ... a5_lp1: ... ANGLE ATOMS=1305,1312,20 ...