Hello RG Community:), I have a ligand exhibiting penalties between 10-50 within a .str file generated via a CGenFF, the generated .prm file does not exactly match the ligand atoms nor the closest ! analogous parameter. Example of one of the first penalty from this .str File:
BONDS CG2O2 CG2R51 336.87 1.4215 ! 14C+H , from CG2O5 CG2R51, penalty= 10
the closest atoms from the single .prm file are:
CG2O2 CG2R61 254.00 1.4800 ! ZOIC, benzoic acid, MBOA, methylbenzoate, jal
CG2O5 CG2R61 254.00 1.4600 ! 3ACP, 3-acetylpyridine; BF6 BF7 C36 C37; PHMK, phenyl methyl ketone, mcs
since these atoms do not match, my understanding is that the analogy is not strong, accordingly suggestions for validation of this spring constant and equilibrium length? Thanks if you have any suggestions:), Joel 🚀
Hello RG Community subsequent to inquiries I will recommend to myself and other to complete all Tabs of ffTK and or FFParam and or use experimental evidence.
Joel 🚀
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