Martini Force Field Initiative
Errors during backmapping martini3 to all atom (charmm36) #16
kruthika-acog
started this conversation in
General
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
Errors during backmapping martini3 to all atom (charmm36)
We're backmapping a membrane protein system simulated for 5 microseconds using MARTINI3. We encountered an issue where backmapping certain frames resulted in infinite forces on a specific atom, causing the backmapping attempts to fail. Interestingly, this error often resolves randomly after re-running the command several times. This behaviour has been consistent across multiple frames and several other systems we've studied. Do we need to modify our steps or is this an artifact from gromacs initram compatibility?
We have taken the necessary scripts from the aquaporin backmapping tutorial. The tutorial structure did not have such issues.
It ran fine after a few re-runs of the same command.
Beta Was this translation helpful? Give feedback.
All reactions