What possible issue am I facing in this Alchemical FEP calculations using NAMD?

18 June 2024 1 705 Report

I am trying to run my tcl script for NAMD. Running separate MD simulation for each forward and backward runs. Forward run is fine however backward.inp abruptly terminates showing output only till TCL: Running for xxx steps.

Where could I possibly work to rectify this issue? Thanks in advance!

Nikhil Maroli

You might have a made a mistakes or syntax or typo in the tcl script. check the forward runs and compare with backward script.

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