gmx_MMPBSA v1.5.6 (07/06/2022)
·
244 commits
to master
since this release
Fix
gmx_MMPBSA
- Inconsistent decomposition output (#246, #248)
- IE and C2 entropies calculation fail when rewrite-output (#253)
- Delta Delta Entropies' values are incorrect (#257)
- Loading binary file fails when alanine scanning is performed (#258)
gmx_MMPBSA_ana
- Mutant-Normal data is not computed or displayed (#254)
- Inconsistent energy values in PyMol visualization (#255)
Changes
gmx_MMPBSA
- Re-implementation of compact binary output file (#249)