* STREAM FILE FOR ENVIRONMENT * set nat ?NATC set app !We're exploiting what is arguably a bug in the parser. On the left hand side, !the quotes have priority, so NAT is correctly substituted. On the right hand !side, the ? has priority and NATC" (sic) is not a valid substitution... if "@NAT" ne "?NATC" if @nat ne 0 set app append READ RTF CARD @{app} * Constructed Based on Stream File from CGenff * 36 1 MASS -1 CCX2 12.01100 C MASS -1 HCX2 1.00800 H MASS -1 OCX1 15.99940 O MASS -1 HOX1 1.00800 H MASS -1 CCX3 12.01100 C MASS -1 HCX3 1.00800 H MASS -1 HT 1.00800 H MASS -1 OT 15.99940 O MASS -1 CLA 35.45000 CL MASS -1 POT 39.09830 K DEFA FIRS NONE LAST NONE AUTO ANGLES DIHE DRUDE RESI OCOH 0.000 ! PARAM_PENALTY=0.0000 ; CHARGE_PENALTY=0.0000 GROUP ! CHARGE CH_PENALTY ATOM C1 CCX2 0.050 ! 0.000 ATOM H11 HCX2 0.090 ! 0.000 ATOM H12 HCX2 0.090 ! 0.000 ATOM O1 OCX1 -0.649 ! 0.000 ATOM HO1 HOX1 0.420 ! 0.000 ATOM C2 CCX2 -0.181 ! 0.000 ATOM H21 HCX2 0.090 ! 0.000 ATOM H22 HCX2 0.090 ! 0.000 ATOM C3 CCX2 -0.180 ! 0.000 ATOM H31 HCX2 0.090 ! 0.000 ATOM H32 HCX2 0.090 ! 0.000 ATOM C4 CCX2 -0.180 ! 0.000 ATOM H41 HCX2 0.090 ! 0.000 ATOM H42 HCX2 0.090 ! 0.000 ATOM C5 CCX2 -0.180 ! 0.000 ATOM H51 HCX2 0.090 ! 0.000 ATOM H52 HCX2 0.090 ! 0.000 ATOM C6 CCX2 -0.180 ! 0.000 ATOM H61 HCX2 0.090 ! 0.000 ATOM H62 HCX2 0.090 ! 0.000 ATOM C7 CCX2 -0.180 ! 0.000 ATOM H71 HCX2 0.090 ! 0.000 ATOM H72 HCX2 0.090 ! 0.000 ATOM C8 CCX3 -0.270 ! 0.000 ATOM H81 HCX3 0.090 ! 0.000 ATOM H82 HCX3 0.090 ! 0.000 ATOM H83 HCX3 0.090 ! 0.000 BOND H12 C1 BOND H31 C3 BOND H51 C5 BOND H71 C7 BOND H42 C4 BOND H22 C2 BOND H62 C6 BOND H82 C8 BOND C1 H11 BOND C1 C2 BOND C1 O1 BOND C3 C2 BOND C3 C4 BOND C3 H32 BOND C5 C4 BOND C5 C6 BOND C5 H52 BOND C7 C6 BOND C7 C8 BOND C7 H72 BOND H83 C8 BOND C2 H21 BOND C4 H41 BOND C6 H61 BOND C8 H81 BOND HO1 O1 RESI TIP3 0.000 GROUP ATOM OH2 OT -0.834 ATOM H1 HT 0.417 ATOM H2 HT 0.417 BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake ANGLE H1 OH2 H2 ! required DONOR H1 OH2 DONOR H2 OH2 ACCEPTOR OH2 PATCHING FIRS NONE LAST NONE RESI POT 1.00 ! Potassium Ion GROUP ATOM POT POT 1.00 PATCHING FIRST NONE LAST NONE RESI CLA -1.00 ! Chloride Ion GROUP ATOM CLA CLA -1.00 PATCHING FIRST NONE LAST NONE END READ PARA CARD FLEX @{APP} * PARAMETERS FOR ENVIR * ATOMS MASS -1 CCX2 12.01100 ! CGENFF_PRM MASS -1 HCX2 1.00800 ! CGENFF_PRM MASS -1 OCX1 15.99940 ! CGENFF_PRM MASS -1 HOX1 1.00800 ! CGENFF_PRM MASS -1 CCX3 12.01100 ! CGENFF_PRM MASS -1 HCX3 1.00800 ! CGENFF_PRM MASS -1 HT 1.00800 ! CGENFF_PRM MASS -1 OT 15.99940 ! CGENFF_PRM MASS -1 CLA 35.45000 ! CGENFF_PRM MASS -1 POT 39.09830 ! CGENFF_PRM BONDS CCX2 CCX2 222.500 1.5300 ! CGENFF_PRM CCX2 CCX3 222.500 1.5280 ! CGENFF_PRM CCX2 OCX1 428.000 1.4200 ! CGENFF_PRM CCX2 HCX2 309.000 1.1110 ! CGENFF_PRM CCX3 HCX3 322.000 1.1110 ! CGENFF_PRM OCX1 HOX1 545.000 0.9600 ! CGENFF_PRM HT HT 0.0 1.5139 ! CGENFF_PRM HT OT 450.000 0.9572 ! CGENFF_PRM ANGLES CCX2 CCX2 CCX2 58.350 113.6000 11.160 2.5610 ! CGENFF_PRM CCX2 CCX2 CCX3 58.000 115.0000 8.000 2.5610 ! CGENFF_PRM CCX2 CCX2 OCX1 75.700 110.1000 ! CGENFF_PRM CCX2 CCX2 HCX2 26.500 110.1000 22.530 2.1790 ! CGENFF_PRM CCX3 CCX2 HCX2 34.600 110.1000 22.530 2.1790 ! CGENFF_PRM OCX1 CCX2 HCX2 45.900 108.8900 ! CGENFF_PRM HCX2 CCX2 HCX2 35.500 109.0000 5.400 1.8020 ! CGENFF_PRM CCX2 CCX3 HCX3 34.600 110.1000 22.530 2.1790 ! CGENFF_PRM HCX3 CCX3 HCX3 35.500 108.4000 5.400 1.8020 ! CGENFF_PRM CCX2 OCX1 HOX1 50.000 106.0000 ! CGENFF_PRM HT OT HT 55.000 104.5200 ! CGENFF_PRM DIHEDRALS CCX2 CCX2 CCX2 CCX2 0.0645 2 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX2 0.1497 3 180.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX2 0.0946 4 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX2 0.1125 5 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX3 0.1505 2 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX3 0.0813 3 180.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX3 0.1082 4 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 CCX3 0.2039 5 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 OCX1 0.1950 3 0.00 ! CGENFF_PRM CCX2 CCX2 CCX2 HCX2 0.1950 3 0.00 ! CGENFF_PRM CCX3 CCX2 CCX2 HCX2 0.1800 3 0.00 ! CGENFF_PRM OCX1 CCX2 CCX2 HCX2 0.1950 3 0.00 ! CGENFF_PRM HCX2 CCX2 CCX2 HCX2 0.2200 3 0.00 ! CGENFF_PRM CCX2 CCX2 CCX3 HCX3 0.1600 3 0.00 ! CGENFF_PRM HCX2 CCX2 CCX3 HCX3 0.1600 3 0.00 ! CGENFF_PRM CCX2 CCX2 OCX1 HOX1 1.1300 1 0.00 ! CGENFF_PRM CCX2 CCX2 OCX1 HOX1 0.1400 2 0.00 ! CGENFF_PRM CCX2 CCX2 OCX1 HOX1 0.2400 3 0.00 ! CGENFF_PRM HCX2 CCX2 OCX1 HOX1 0.1800 3 0.00 ! CGENFF_PRM IMPROPERS NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 CCX2 0.0 -0.0560 2.0100 0.0 -0.0100 1.9000 ! CGENFF_PRM HCX2 0.0 -0.0350 1.3400 ! CGENFF_PRM OCX1 0.0 -0.1921 1.7650 ! CGENFF_PRM HOX1 0.0 -0.0460 0.2245 ! CGENFF_PRM CCX3 0.0 -0.0780 2.0500 0.0 -0.0100 1.9000 ! CGENFF_PRM HCX3 0.0 -0.0240 1.3400 ! CGENFF_PRM HT 0.0 -0.0460 0.2245 ! CGENFF_PRM OT 0.0 -0.1521 1.7682 ! CGENFF_PRM POT 0.0 -0.0870 1.76375 ! CGENFF_PRM CLA 0.0 -0.1500 2.27 ! CGENFF_PRM NBFIX POT CLA -0.114236 4.081 ! CGENFF_PRM HBOND CUTHB 0.5 END