Potential bug or expected behavior in SAMS?
bas-rustenburg opened this issue · comments
Weird behavior observed in SAMS run. Potentially related to the restart/continue mechanism, or a bug in the second stage of the SAMS script. Unsure if expected behavior or bug
Things to try:
- The simulation is split up into multiple parts. Investigate where the trajectory boundaries lie to see if that is a likely explanation.
- Look at the actual simulation states at the kinks to see if they coincide with any particular state changes.
- Think of potential easy cases to debug this mechanism without running a full constant-pH simulation if the bug isn't anything obvious.
This has been resolved.