Hello RG,
I input my generated ORCA output.out files into the ffTK Opt Torsions Tab and then Ran Optimization and have instead generated:
No provisioning arguments specified
Warning: Ignored 116 angles with zero force constants. FATAL ERROR: UNABLE TO FIND IMPROPER PARAMETERS FOR CG2O2 CG2R51 OG2D1 OG311 (ATOMS 17 7 37 36) [Partition 0][Node 0] End of program
I then modified my par_all36_cgenff.prm file accordingly to (see-bold):
CG2O2 CG331 OG2D1 OG302 62.0000 0 0.00 ! MAS, methyl acetate, xxwy CG2O2 CG2R51 OG2D1 OG311 0.0000 0 0.00 CG2O2 CG2R61 OG2D1 OG311 53.0000 0 0.00 ! ZOIC, benzoic acid; MOLVIB looks good; jal CG2O2 CG311 OG2D1 OG311 65.0000 0 0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy CG2O2 CG321 OG2D1 OG311 65.0000 0 0.00 ! PROT & LIPID WILDCARD; ACEH, acetic acid; xxwy CG2O2 CG331 OG2D1 OG311 65.0000 0 0.00 ! ACEH, acetic acid, xxwy CG2O2 OG2D1 OG311 HGR52 75.0000 0 0.00 ! FORH, formic acid, xxwy CG2O3 OG2D2 OG2D2 CG2DC1 96.0000 0 0.00 ! PROT 90.0->96.0 acetate, single impr (KK)
and still precipitated the same above error:
Warning: Ignored 116 angles with zero force constants. FATAL ERROR: UNABLE TO FIND IMPROPER PARAMETERS FOR CG2O2 CG2R51 OG2D1 OG311 (ATOMS 17 7 37 36)
[Partition 0][Node 0] End of program
(see-attached error.log file)
but did generate the DihOpt.log file (see-attached), however, I believe I need to clean the above errors before proceeding.
Please let me know if you have any suggestions towards resolving this error?
Thanks:)
Joel 🚀
Hello RG Community I have started the ffTK from the first-Tab in lieu if the last tab (there are several tabs), this may update certain psf/par/pdb files etc. towards amending my above problem within this thread.
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