I made up a little tool showing the difference between ghemical vdw values and those calculated by hand.
the output is
...
A T O M T Y P E S
IDX TYPE
1 FFFF
2 FFFF
...
S E T T I N G U P C A L C U L A T I O N S
SETTING UP BOND CALCULATIONS...
SETTING UP ANGLE CALCULATIONS...
SETTING UP TORSION CALCULATIONS...
SETTING UP VAN DER WAALS CALCULATIONS...
SETTING UP ELECTROSTATIC CALCULATIONS...
E N E R G Y
...
V A N D E R W A A L S
ATOM TYPES
I J Rij kij ENERGY
-----------------------------------------
FFFF FFFF 3.000 0.176 -0.243
TOTAL VAN DER WAALS ENERGY = -0.243 kJ/mol
...
TOTAL ENERGY = -0.243 kJ/mol
DIST GH REF DELTA
1.400 1607.753 1614.302 -6.550
1.600 313.786 316.725 -2.939
1.800 71.794 73.244 -1.450
2.000 18.039 18.809 -0.771
2.200 4.573 5.008 -0.435
2.400 0.959 1.217 -0.258
2.600 -0.010 0.149 -0.160
2.800 -0.232 -0.130 -0.102
3.000 -0.243 -0.176 -0.068
3.200 -0.204 -0.158 -0.046
3.400 -0.159 -0.127 -0.032
3.600 -0.121 -0.098 -0.023
3.800 -0.091 -0.075 -0.016
4.000 -0.069 -0.057 -0.012
4.200 -0.053 -0.044 -0.009
4.400 -0.040 -0.034 -0.007
4.600 -0.031 -0.026 -0.005
4.800 -0.024 -0.020 -0.004
5.000 -0.019 -0.016 -0.003
5.200 -0.015 -0.013 -0.002
5.400 -0.012 -0.010 -0.002
5.600 -0.010 -0.008 -0.002
5.800 -0.008 -0.007 -0.001
vdw.cpp
Description: Binary data
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