[2022.2.0] March 2022 - Fixed formatting of SOLVENT_POINTERS flag in
AmberPrm7 parser. Removed duplicate definition of sigma_av
in OpenMMFreEnergySt.cpp. Fixed SOMD issues related to
assumption that perturbable molecule always has MolIdx(1)
(@fjclark). Fixed wrappers and added significant performance
enhancements to the SireIO::updateCoordinatesAndVelocities
function. This significantly (200x) speeds up the remapping
of coordinates/velocities from SOMD trajectory frames, which
was a bottleneck for large protein-ligand simulations within
BioSimSpace. Disabled GSL error handling to avoid a potential
segmentation fault within a singular value decomposition
routine called by SireMaths::align.
[2022.2.0] March 2022 - Fixed formatting of SOLVENT_POINTERS flag in AmberPrm7 parser. Removed duplicate definition of sigma_av in OpenMMFreEnergySt.cpp. Fixed SOMD issues related to assumption that perturbable molecule always has MolIdx(1) (@fjclark). Fixed wrappers and added significant performance enhancements to the SireIO::updateCoordinatesAndVelocities function. This significantly (200x) speeds up the remapping of coordinates/velocities from SOMD trajectory frames, which was a bottleneck for large protein-ligand simulations within BioSimSpace. Disabled GSL error handling to avoid a potential segmentation fault within a singular value decomposition routine called by SireMaths::align.