In the haddock3 manual, in 8.7. Complexes refinement protocols, the openMM simulation_timesteps is set to 5000000; however, when trying this, an error: Value “5000000” is not in the allowed boundaries ranging from 0 to 1000000. Is the manual wrong?
Indeed, there is an error.
There should be an additional 0 in the comment
(5 000 000 * 0.002 = 10 000 ps == 10 ns)
And we should update the haddock3 code to allow for more.
I will correct it asap.
Thanks for spotting !
Done : increased allowed simluation steps in openmm by VGPReys · Pull Request #1516 · haddocking/haddock3 · GitHub
Please pull the main from GitHub and re-install haddock3 to enjoy the updated version.
Finally, please note that, as stated in this obscure paragraph in the middle of the haddock3-user-manual, one can modify the limit of a parameter by hand, to fit its requirements.