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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Error during Torsion - Torsion did not reach target dihedral angle! #25

Closed jacekkozuch closed 1 year ago

jacekkozuch commented 1 year ago

I am getting an error during torsion refinement, because a torsion didn't reach it's target (see below). That's definitely something "new", i.e. since the introduction of XTB. I remember that before there was an "IF" that just ignored such occasions.

Below find a link to the zipped folder and an excerpt of the error message. Thx in advance! Jacek

https://1drv.ms/u/s!ApPMvraeXGN3hLJeJRm69hTmpASV8w?e=bJMCmV

... Traceback (most recent call last): File "/home/jkozuch/poltype2/PoltypeModules/poltype.py", line 7994, in RunPoltype poltype.main() File "/home/jkozuch/poltype2/PoltypeModules/poltype.py", line 3522, in main params= self.GenerateParameters() File "/home/jkozuch/poltype2/PoltypeModules/poltype.py", line 4911, in GenerateParameters torgen.gen_torsion(self,optmol,self.torsionrestraint,mol) File "/home/jkozuch/poltype2/PoltypeModules/torsiongenerator.py", line 1154, in gen_torsion CheckIfQMOptReachedTargetDihedral(poltype,cartxyz,initialtinkerstructure,torset,optmol,variabletorlist,phaseangles) # QM usually freezes dof but xtb and ANI does not freeze so need to add check now. File "/home/jkozuch/poltype2/PoltypeModules/torsiongenerator.py", line 781, in CheckIfQMOptReachedTargetDihedral raise ValueError(string) ValueError: Torsion did not reach target dihedral angle! torsion = [9, 11, 20, 21] tinker minimized dihedral angle is 167.8661215925513 but the optimized dihedral angle is at 176.5357700064363, tinker structure is oCNFbocDep-opt-1-3-115_preQMOPTprefit_xyzformat.xyz , opt strucuture is xtb-opt-1-3-115.xyz ...

jacekkozuch commented 1 year ago

Hey,

could you comment if, in the current version, one should use "xtbtorresconstant" to set restrains such to get rid of this instead of relying on Poltype2 to ignore such occasions where the torsions were not reached? I remember that in previous versions (~ 1 year ago or so, before xtb was introduced), Poltype2 just ignored such cases during the Torsion refinement.

Thx a lot in advance!

Best, Jacek

jacekkozuch commented 1 year ago

BTW I just looked once more into it, and seems to be still my previous problem due to the nitrile. I will close this open issue and write once more in my previous one.