Testset for pwsasa project
Systems:
- Arg dipeptide, 36 atoms > 32 (with possible warp issues)
- 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