apbs/examples/geoflow

README for geometric flow APBS examples

The example input files in this directory use a differential geometry-based geometric flow solvation model to describes a smooth dielectric interface profile across the solvent-solute boundary in a thermodynamically self-consistent fashion. The main parameters of the model are the solute/solvent dielectric coefficients, solvent pressure on the solute, microscopic surface tension, solvent density, and molecular force-field parameters.

More information can be found here in Chen et al. and Thomas et al.

The parameters used in the input files (imidazol and glycerol) came from Thomas et al.

Input File	Description	APBS Version	Global Net ELEC Energy	Global Net APOL Energy
imidazol.in	Serial, mdh boundary condts.	3.0	-10.3022	0.541742
		1.5	-10.3022	0.541742
		1.4.2	-10.3022	0.541742