pwsasa_testset

Testset for pwsasa project

Systems:

1. Arg dipeptide, 36 atoms > 32 (with possible warp issues)
2. Gly dipeptide, 19 atoms < 32

FF: ff19SB

Solvation: gbneck2 + pwsasa(surften=0.007)

Codes: 16_koushik_gbsa_3 : cpu pmemd, based on amber16, no cmap git_3 : cpu pmemd, Git version from Kellon ambernewSPFP : gpu pmemd.cuda, problematic

ESURF of 16_koushik_3 and git_3 should match