DS Protocol to calculate MMGBSA energy on each frame of MD trajectory. (It will strip out water prior to the calculation if explicit solvent is present).
Trajectory MSV or DCD needs to be loaded into DS. Either GBMV or GBSW could be selected as implicit solvent mode (please specify different CHARMm script file attached). The MMGBSA energy for each frame will be saved into a data table.
[Note] please modify the path of "radius.str" in the script to match the DS installation...
Thanks, hongwei