> Is there a way to print the UFF parameters for each molecule in database, or
> even potential formula of each term such as valence, bonded or non-bonded, so
> that I can use them for other MD / MC engines?
Right now, you'd need to edit the source, e.g., src/forcefields/*uff.cpp
By default, you can get a number of the components with verbose logging of the
forcefield code, e.g.
% obenergy -ff UFF c60.xyz <http://c60.xyz/>
> A T O M T Y P E S
>
> IDX TYPE RING
> 1 C_R AR
...
> 60 C_R AR
>
> 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 OOP CALCULATIONS...
> SETTING UP VAN DER WAALS CALCULATIONS...
>
> E N E R G Y
>
> TOTAL BOND STRETCHING ENERGY = 816.180 kJ/mol
> TOTAL ANGLE BENDING ENERGY = 1214.059 kJ/mol
> TOTAL TORSIONAL ENERGY = 7998.311 kJ/mol
> TOTAL VAN DER WAALS ENERGY = 471.619 kJ/mol
>
> TOTAL ENERGY = 10759.59508 kJ/mol
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