s_mmpbsa 0.7.4

Fixed ligand atom charge calculations with gaussian

s_mmpbsa 0.7.3

🧨Happy Chinese new year!

s_mmpbsa 0.7.2

Fix ie error while not pbc; Fix apbs file name error

s_mmpbsa 0.7.1

Added errors of analyzation; Also to the residue decomposition plots

s_mmpbsa 0.7.0

Have wrapped parallel apbs as foundation program. Now do not need to prepare most of the programs (except for PyMOL and matplotlib).

s_mmpbsa 0.6.7

Fixed sobtop error on linux

s_mmpbsa 0.6.6

Fixed trajectory processing problem while trajectory does not start at 0 ns

s_mmpbsa 0.6.5

Wrapped sobtop as foundation program.

s_mmpbsa 0.6.4

Update:

• Supports docking results rescoring on windows
• Adds ΔS calculation on time periods

s_mmpbsa 0.6.3

A new version of s_mmpbsa, supports:

• Binding energy calculation of MD simulation
• Molecular docking results rescoring
• Alanine scanning of protein-ligand complex