apbs/examples/point-pmf/README.md

README for point-pmf APBS examples

The example input files in this directory see how well we do reproducing Coulomb's law.

Be sure to edit the runme.sh script to point to the APBS binary.

This example was contributed by Nathan Baker.

Input File	Description	APBS Version	Results (kJ/mol)				Analytical (kJ/mol)
			1 A Dist	2 A Dist	3 A Dist	4 A Dist	1 A Dist	2 A Dist	3 A Dist	4 A Dist
apbs.in	Focusing to 0.21 A, srfm spl2	1.5	18.3082	8.90669	5.9096	4.43014	17.686	8.843	5.89533	4.4215
		1.4.2	18.3082	8.90669	5.9096	4.43014
		1.4.1	18.3082	8.9067	5.9096	4.4301
		1.4	18.3082	8.9067	5.9096	4.4301
		1.3	18.3082	8.9067	5.9096	4.4301
		1.2.1	18.3082	8.9067	5.9096	4.4301
		1.2	18.3082	8.9067	5.9096	4.4301
		1.1.0	18.3082	8.9067	5.9096	4.4301
		1.0.0	18.3082	8.9067	5.9096	4.4301
		0.5.1	18.3082	8.9067	5.9096	4.4301
		0.5.0	18.3082	8.9067	5.9096	4.4301
		0.4.0	18.3082	8.9067	5.9096	4.4301
		0.3.2	18.3082	8.9067	5.9096	4.4301
		0.3.1	18.3082	8.9067	5.9096	4.4301
		0.3.0	18.3082	8.9067	5.9096	4.4301
		0.2.6	18.3082	8.9067	5.9096	4.4301
		0.2.5	18.3082	8.9067	5.9096	4.4301
		0.2.4	18.3082	8.9067	5.9096	4.4301
		0.2.3	18.3082	8.9067	5.9096	4.4301
		0.2.2	18.3082	8.9067	5.9096	4.4301
		0.2.1	18.308	8.907	5.910	4.430
		0.2.0	18.31	8.91	5.91	4.43
		0.1.8	18.308	8.907	5.910	4.430