[AMBER] Different LJ parameters in .dat file and 'atominfo' output

From: Josť Daniel Martinez <jmartinez.cicbiogune.es>
Date: Sat, 23 May 2020 12:17:50 +0000

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.





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