hi all,
i want to reproduce work GCMC part of paper of H2 adsorption in MOF-5. energies are calculated by UFF force-field. they modeled H2 molecule by placing a ghost atom with charge -0.966e at the center of the H2 molecule, and charge +0.483e on each H. for H2 molecules. The force field was modified, a repulsive potential U=D0exp[y(1-R/R0)] was used .R=inter atomic distance. how to assign that central negative charge on H2 (should i make 3 body system?) and how to modify repulsive potential in UFF in Accelrys? reference paper is attached with this
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