myPresto Portal ver.1.1.83 released

Additional Functions

• Energy Minimization and MD Calculations with GROMACS
• Various Trajectory Analysis Functions in MD Calculations with GROMACS : gmx energy, gmx rms, gmx rmsf, gmx gyrate, gmx mindist, gmx hbond, gmx rama, gmx covar, gmx anaeig
• Various position constraints in energy minimization and MD calculations with GROMACS
• Implementation of gromacs-2021.5 in the Windows version (Only works on Windows 11 and Windows 10). 
• Ability to set the path of user-installed GROMACS in Preference for Linux and MAC versions
• tplgeneX program and force field updated to version 220522
• Added OPC3 to tplgeneX’s water molecule force field
• Reset task when changing MD calculation engine in Preference when displaying [Global Minimize] and [Global Dynamics] setting dialogs.
• Default setting of Cube in [Solvate] when MD calculation engine is set to GROMACS in Preference

Bug fixes

• Fixed a bug in the trajectory movie display of MD calculations that sometimes displayed long bond lines of water molecules.
• Fixed a bug in [Auto Docking] that docking calculation was not performed until the end when [Find Pocket] – [fast/fast by sitegene] was selected.