[gmx-users] Solvation energy estimation gmx sasa
krzysztof.makuch at gmail.com
Mon Feb 12 17:07:52 CET 2018
I'd like to ask about solvation energy given in gmx sasa (gromacs 2016)
What algorithm is used here, or rather - what values are given for area of
particular atom types? I guess there is publication behind this, but the
only mentioned in gmx sasa focus on solvation area. Is it the paper written
by Eisenberg & McLchlan in 1985?
I know this is only rough estimation, but still I'd love if it could be
mentioned in program description.
Department of Computational Biophysics and Bioinformatics
tel.1: (12) 664 61 49
tel.2: (48) 664 086 049
More information about the gromacs.org_gmx-users