Hi everyone!
I am wondering why the LJ parameters in the gaff.dat file are different from those output by the CPPTRAJ command 'atominfo'. For instance, the parameters for 'h1' as specified in the .dat file, are:
h1 1.3870 0.0157
However, when I call 'atominfo' for my molecule, the output VdW parameters for a 'h1' are:
rWDW = 1.3593
eVDW = 0.0208
Does anybody know what is going on here?
Thanks!
Dan.
[ASOCIACION CENTRO DE INVESTIGACION COOPERATIVA EN BIOCIENCIAS] [Center of Excellence Severo Ochoa]
Center of Excellence Severo Ochoa (2017-2021)
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Received on Sat May 23 2020 - 05:30:02 PDT
