New features in the BAT.py 2.3 version:
-
TI calculations with Gaussian Quadrature (TI-GQ) for OpenMM
-
Automatic determination of TI-GQ lambdas and weights using only the number of points as as input
-
Choice of multiple restrained protein backbone sections
-
Output of total simulation time of each calculation
-
Automatic adjustment of solvation buffers when using the solv_shell option
-
Additional sample systems and input files
-
Inclusion of a quick installation guide for all needed dependencies, with a simplified command-oriented tutorial