gmx_MMPBSA v1.5.2 (03/23/2022)

marioernestovaldes released this 24 Mar 00:50

· 433 commits to master since this release

Additions

gmx_MMPBSA

ALPB (Analytical Linearized Poisson-Boltzmann) approximation (#170)
PC+ correction in 3D-RISM (#187)
Warning when using -deo option without &decomp namelist in the input file (#191)

gmx_MMPBSA_ana

Tooltips for different options (#151)

Fix

gmx_MMPBSA_ana

Chart options (#185)

Changes

gmx_MMPBSA

3D-RISM calculated with sander instead of rism3d.snglpnt (#153)

Documentation

Update 3D-RISM doc (#190)

Assets 2