[lammps-users] Output of bonded energy information of a molecule.

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1

Dear Steve, Users,

I want to output bond, angle, dihderal and improper energy of a molecule (in addition to total bond, angle, dihedral and improper energy of the system, which have that molecular + water and other types of molecules). I looked at the compute options but could not find any such option to do it (like ebond for certain group of atoms). I was wondering if anyone has an idea of how to proceed. Even property/molecule seems to limited to “com” and “msd”

Thanks in advance

Best Regards,
Vikas Varshney

2

You can output the energies of individual bonds, angles, etc via
compute bond/local, angle/local, etc with dump local. Or if you
put one molecule in a group, I suppose you could sum those
values with compute reduce. But there is no current way
to get the bond energy for each of a large number of molecules.

Steve