REMARK GOES HERE, THIS FILE IS GENERATED BY MCPB.PY
MASS
YES M1 24.3                              Mg ion
YES M2 24.3                              Mg ion
YES M3 24.3                              Mg ion
YES Y1 16.00         0.434               carboxyl and phosphate group oxygen
YES Y7 16.00         0.434               carboxyl and phosphate group oxygen
YES Z2 16.00         0.434               carbonyl group oxygen
YES Z3 16.00         0.465               oxygen in hydroxyl group
YES Z4 16.00         0.434               carboxyl and phosphate group oxygen
YES Z5 16.00         0.434               Oxygen with one connected atom
YES Y2 16.00         0.434               Oxygen with one connected atom
YES Z6 16.00         0.434               Oxygen with one connected atom
YES Y8 16.00         0.434               Oxygen with one connected atom
YES Y3 16.00         0.000               oxygen in TIP3P water
YES Y9 16.00         0.000               oxygen in TIP3P water
YES Y4 16.00         0.000               oxygen in TIP3P water
YES Z7 16.00         0.000               oxygen in TIP3P water
YES Y5 16.00         0.000               oxygen in TIP3P water
YES Y6 16.00         0.000               oxygen in TIP3P water
YES Z1 16.00         0.000               oxygen in TIP3P water
 
BOND
NON M1-Y2 
NON M1-Y3 
NON M1-Y4 
NON M1-Y5 
NON M1-Y6 
NON M2-Y2 
NON M2-Y5 
NON M2-Y8 
NON M2-Y9 
NON M2-Z1 
NON M3-Z5 
NON M3-Z6 
NON M3-Z7 
NON Y1-M1 
NON Y7-M2 
NON Z2-M3 
NON Z3-M3 
NON Z4-M3 
YES 2C-Z3  320.0    1.4100
YES C -Z2  570.0    1.229       JCC,7,(1986),230; AA,CYT,GUA,THY,URA
YES CO-Y1  656.0    1.2500
YES CO-Y7  656.0    1.2500
YES CO-Z4  656.0    1.2500
YES Y3-HW  553.0    0.9572    ! TIP3P water
YES Y4-HW  553.0    0.9572    ! TIP3P water
YES Y5-HW  553.0    0.9572    ! TIP3P water
YES Y6-HW  553.0    0.9572    ! TIP3P water
YES Y9-HW  553.0    0.9572    ! TIP3P water
YES Z1-HW  553.0    0.9572    ! TIP3P water
YES Z3-HO  553.0    0.960       JCC,7,(1986),230; SUGARS,SER,TYR
YES Z7-HW  553.0    0.9572    ! TIP3P water
YES p5-Y2  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
YES p5-Y8  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
YES p5-Z5  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
YES p5-Z6  479.5    1.4866      SOURCE1_SOURCE5    1318	 0.0133
 
ANGL
NON 2C-Z3-M3 
NON C -Z2-M3 
NON CO-Y1-M1 
NON CO-Y7-M2 
NON CO-Z4-M3 
NON M1-Y2-M2 
NON M1-Y2-p5 
NON M1-Y3-HW 
NON M1-Y4-HW 
NON M1-Y5-HW 
NON M1-Y5-M2 
NON M1-Y6-HW 
NON M2-Y2-p5 
NON M2-Y5-HW 
NON M2-Y8-p5 
NON M2-Y9-HW 
NON M2-Z1-HW 
NON M3-Z3-HO 
NON M3-Z5-p5 
NON M3-Z6-p5 
NON M3-Z7-HW 
NON Y1-M1-Y2 
NON Y1-M1-Y3 
NON Y1-M1-Y4 
NON Y1-M1-Y5 
NON Y1-M1-Y6 
NON Y3-M1-Y2 
NON Y4-M1-Y2 
NON Y4-M1-Y3 
NON Y5-M1-Y2 
NON Y5-M1-Y3 
NON Y5-M1-Y4 
NON Y5-M2-Y2 
NON Y5-M2-Y8 
NON Y5-M2-Y9 
NON Y6-M1-Y2 
NON Y6-M1-Y3 
NON Y6-M1-Y4 
NON Y6-M1-Y5 
NON Y7-M2-Y2 
NON Y7-M2-Y5 
NON Y7-M2-Y8 
NON Y7-M2-Y9 
NON Y7-M2-Z1 
NON Y8-M2-Y2 
NON Y9-M2-Y2 
NON Y9-M2-Y8 
NON Z1-M2-Y2 
NON Z1-M2-Y5 
NON Z1-M2-Y8 
NON Z1-M2-Y9 
NON Z2-M3-Z3 
NON Z2-M3-Z4 
NON Z2-M3-Z5 
NON Z2-M3-Z6 
NON Z2-M3-Z7 
NON Z3-M3-Z4 
NON Z3-M3-Z5 
NON Z3-M3-Z6 
NON Z3-M3-Z7 
NON Z4-M3-Z5 
NON Z4-M3-Z6 
NON Z4-M3-Z7 
NON Z6-M3-Z5 
NON Z7-M3-Z5 
NON Z7-M3-Z6 
YES 2C-C -Z2    80.0      120.40
YES 2C-CO-Y1    70.0      117.00
YES 2C-CO-Y7    70.0      117.00
YES 2C-CO-Z4    70.0      117.00
YES 2C-Z3-HO    55.0      108.50
YES CX-2C-Z3    50.0      109.50
YES HW-Y3-HW    100.      104.52    TIP3P water
YES HW-Y4-HW    100.      104.52    TIP3P water
YES HW-Y5-HW    100.      104.52    TIP3P water
YES HW-Y6-HW    100.      104.52    TIP3P water
YES HW-Y9-HW    100.      104.52    TIP3P water
YES HW-Z1-HW    100.      104.52    TIP3P water
YES HW-Z7-HW    100.      104.52    TIP3P water
YES N -C -Z2    80.0      122.90    AA general
YES Y2-p5-Z5    45.8      115.80              SOURCE3           17    5.7902
YES Y7-CO-Y1    80.0      126.00
YES Y8-p5-Z6    45.8      115.80              SOURCE3           17    5.7902
YES Y8-p5-o     45.8      115.80              SOURCE3           17    5.7902
YES Z3-2C-H1    50.0      109.50
YES Z4-CO-O2    80.0      126.00
YES o -p5-Y2    45.8      115.80              SOURCE3           17    5.7902
YES o -p5-Z5    45.8      115.80              SOURCE3           17    5.7902
YES o -p5-Z6    45.8      115.80              SOURCE3           17    5.7902
YES os-p5-Y2    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
YES os-p5-Y8    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
YES os-p5-Z5    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
YES os-p5-Z6    43.9      115.46      SOURCE3_SOURCE5          843    2.3835
 
DIHE
YES 2C-2C-CO-Z4    1      0.064        0.0  -4.0
YES 2C-2C-CO-Z4    1       0.39      180.0   2.0
YES 2C-C -Z2-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-CO-Y1-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-CO-Y7-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-CO-Z4-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-Z3-M3-Z4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-Z3-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-Z3-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES 2C-Z3-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES C -CX-2C-Z3    1      0.129        0.0  -4.0       S
YES C -CX-2C-Z3    1      0.401        0.0  -3.0
YES C -CX-2C-Z3    1      0.218      180.0  -2.0
YES C -CX-2C-Z3    1      0.661      180.0   1.0
YES C -Z2-M3-Z3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES C -Z2-M3-Z4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES C -Z2-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES C -Z2-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES C -Z2-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y1-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y1-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y1-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y1-M1-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y1-M1-Y6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y7-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y7-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y7-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y7-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Y7-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Z4-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Z4-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CO-Z4-M3-Z7    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES CX-2C-C -Z2    1        0.0        0.0   1.0
YES CX-2C-CO-Y1    1      0.031      180.0  -4.0
YES CX-2C-CO-Y1    1        0.0        0.0  -3.0
YES CX-2C-CO-Y1    1      0.769      180.0  -2.0
YES CX-2C-CO-Y1    1        0.0        0.0   1.0
YES CX-2C-CO-Y7    1      0.031      180.0  -4.0
YES CX-2C-CO-Y7    1        0.0        0.0  -3.0
YES CX-2C-CO-Y7    1      0.769      180.0  -2.0
YES CX-2C-CO-Y7    1        0.0        0.0   1.0
YES CX-2C-Z3-HO    1      0.007        0.0  -4.0
YES CX-2C-Z3-HO    1      0.267        0.0  -3.0
YES CX-2C-Z3-HO    1      0.444        0.0  -2.0
YES CX-2C-Z3-HO    1      0.211        0.0   1.0
YES CX-2C-Z3-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES H -N -C -Z2    1        2.5      180.0  -2.0         JCC,7,(1986),230
YES H -N -C -Z2    1        2.0        0.0   1.0         J.C.cistrans-NMA DE
YES HO-Z3-2C-H1    3        0.5        0.0   3.0         JCC,7,(1986),230
YES HW-Y3-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y4-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y4-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y5-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y6-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y6-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y6-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y6-M1-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y9-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Y9-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z1-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z1-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z1-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z1-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z7-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES HW-Z7-M3-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-M2-Y5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-p5-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y2-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y5-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y5-M2-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y5-M2-Y9    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M1-Y5-M2-Z1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y2-p5-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y2-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y2-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y5-M1-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y5-M1-Y3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y5-M1-Y4    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y7-CO-Y1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y8-p5-Z6    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y8-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M2-Y8-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z3-2C-H1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z4-CO-O2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z5-p5-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z5-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z5-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z6-p5-Y8    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z6-p5-o     3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES M3-Z6-p5-os    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES N -C -Z2-M3    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES N -CX-2C-Z3    1       0.16        0.0  -4.0
YES N -CX-2C-Z3    1      0.401        0.0  -3.0
YES N -CX-2C-Z3    1      0.246      180.0  -2.0
YES N -CX-2C-Z3    1      0.666        0.0   1.0
YES Y1-CO-2C-HC    1        0.0        0.0   2.0
YES Y1-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y5-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y1-M1-Y6-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y3-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y3-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y4-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y4-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y4-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y5-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y2-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y3-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y4-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y6-M1-Y5-M2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-CO-2C-HC    1        0.0        0.0   2.0
YES Y7-CO-Y1-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y2-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y5-M1    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y7-M2-Z1-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y8-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y9-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Y9-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z1-M2-Y2-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z1-M2-Y5-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z1-M2-Y8-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z1-M2-Y9-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-C -2C-HC    1       0.08      180.0  -3.0    Junmei et al, 1999 (HC-CT-C -O )
YES Z2-C -2C-HC    1        0.0        0.0  -2.0
YES Z2-C -2C-HC    1        0.8        0.0   1.0
YES Z2-M3-Z3-2C    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-M3-Z4-CO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z2-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z3-2C-CX-H1    1        0.0        0.0  -3.0
YES Z3-2C-CX-H1    1       0.25        0.0   1.0
YES Z3-M3-Z4-CO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z3-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z3-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z3-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z4-CO-2C-HC    1        0.0        0.0   2.0
YES Z4-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z4-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z4-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z4-M3-Z7-HW    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z5-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z6-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z6-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z7-M3-Z3-HO    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z7-M3-Z5-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES Z7-M3-Z6-p5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES p5-Y8-M2-Y2    3       0.00       0.00   3.0    Treat as zero by MCPB.py
YES p5-Z6-M3-Z5    3       0.00       0.00   3.0    Treat as zero by MCPB.py
 
IMPR
YES X -X -C -Z2         10.5         180.          2.           JCC,7,(1986),230
YES X -O2-CO-Z4        10.5          180.          2.
YES X -Y1-CO-Y7        10.5          180.          2.
 
NONB
YES   M1          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
YES   M2          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
YES   M3          1.3950  0.0149170000       IOD set for Mg2+ ion from Li et al. JCTC, 2013, 9, 2733
YES   Y1          1.6612  0.2100             OPLS
YES   Y7          1.6612  0.2100             OPLS
YES   Z2          1.6612  0.2100             OPLS
YES   Z3          1.7210  0.2104             OPLS
YES   Z4          1.6612  0.2100             OPLS
YES   Z5          1.6612  0.2100             OPLS
YES   Y2          1.6612  0.2100             OPLS
YES   Z6          1.6612  0.2100             OPLS
YES   Y8          1.6612  0.2100             OPLS
YES   Y3          1.7683  0.1520             TIP3P water model
YES   Y9          1.7683  0.1520             TIP3P water model
YES   Y4          1.7683  0.1520             TIP3P water model
YES   Z7          1.7683  0.1520             TIP3P water model
YES   Y5          1.7683  0.1520             TIP3P water model
YES   Y6          1.7683  0.1520             TIP3P water model
YES   Z1          1.7683  0.1520             TIP3P water model
 
