methanol-water mixture, x=0.5
units kJ
molecules 2
water
nummols 500
atoms 4
OW       15.999     0.0000     1     0
HW        1.008     0.5564     1     0
HW        1.008     0.5564     1     0
Q         0.000    -1.1128     1     0
rigid units 1
    4    1    2    3    4
finish
methanol 
nummols 500
atoms   6
CT       12.011     0.1450     1     0
OH       15.999    -0.6980     1     0
HO        1.008     0.4330     1     0
HC        1.008     0.0400     1     0
HC        1.008     0.0400     1     0
HC        1.008     0.0400     1     0
bonds   5
harm   1    2     2677.76       1.410
harm   1    4     2845.12       1.090
harm   1    5     2845.12       1.090
harm   1    6     2845.12       1.090
harm   2    3     4627.50       0.945
angles   7
harm    4   1   5    276.144   107.800
harm    4   1   6    276.144   107.800
harm    5   1   6    276.144   107.800
harm    1   2   3    460.240   108.500
harm    2   1   4    292.880   109.500
harm    2   1   5    292.880   109.500
harm    2   1   6    292.880   109.500
dihedrals   3
cos3    3   2   1   4      0.0000      0.0000      1.8828  0.50 0.50
cos3    3   2   1   5      0.0000      0.0000      1.8828  0.50 0.50
cos3    3   2   1   6      0.0000      0.0000      1.8828  0.50 0.50
finish
vdw  15
CT       CT        lj      0.276144  3.500000
CT       OH        lj      0.443188  3.304542
CT       HO        lj      0.000000  0.000000
CT       HC        lj      0.186176  2.958040
CT       OW        lj      0.462587  3.325079
OH       OH        lj      0.711280  3.120000
OH       HO        lj      0.000000  0.000000
OH       HC        lj      0.298797  2.792848
OH       OW        lj      0.742414  3.139390
HO       HO        lj      0.000000  0.000000
HO       HC        lj      0.000000  0.000000
HO       OW        lj      0.000000  0.000000
HC       HC        lj      0.125520  2.500000
HC       OW        lj      0.311876  2.810205
OW       OW        lj      0.774910  3.158900
close    
