[Question]: How to restart the PBSA/GBSA

Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

GNU General Public License v3.0

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Closed ssagar61 closed 6 months ago

ssagar61 commented 6 months ago

How to restart the PBSA, My system was shut abruptly

Valdes-Tresanco-MS commented 6 months ago

Unfortunately, this is not possible. You must repeat the calculation