> Where are kr, kth, vn_half, etc. defined? They don't seem to be explicitly
> stated in the gaff.dat file. For example, kr is defined as
These things are usually in the appropriate journal articles. So for example:
> bondcalc.kr = KCAL_TO_KJ * parameter->_dpar[0];
Since Open Babel uses kJ/mol
hello, I am using the obenergy program and GAFF force field to compute the
potential energy of some molecule, according to the following program
example:
obenergy -ff GAFF
/Users/Eric/Desktop/ExampleMolecules/GAFF-test-set/21208702.mol
according to forcefieldgaff.cpp, the energy is given by the s
