> Is there any convenient way to have the program output a summary
> of all force field info that is being applied to the molecule or
> portions of in? I'm mostly looking for a confirmation of what I fed
> in when I made my own molecule. Thanks for the info.
With rdparm, you can inspect bonds, angles, dihedrals and the nonbonded
info,
printlj, printtypes, bond, angle, dihedral, ...
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Received on Tue May 17 2005 - 02:53:00 PDT
