When calculating MD in GROMACS, up to 12 consecutive MD calculations can be performed under different conditions, and three typical relaxation calculation conditions for globule protein (Globule), membrane system (Membrane), and RNA system (RNA) can be automatically entered with a single click.
The name of the molecule in the next line of @TRIPOS<MOLECULE> in the mol2 file is now displayed as a name column in the compound list of the [Docking Info] screen, which displays docking calculation results.
Bug Fixes
Fixed a bug that an error screen appeared when ligand molecules are input in mol2 file during docking calculation (bug only in ver. 1.1.97).