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jayponder / Tinker

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Tinker does not read new multipoles after fitting electrostatic parameters #2

Open misterbrandonwalker opened 4 years ago

misterbrandonwalker commented 4 years ago

Hello,

We noticed an issue with potential (see results.txt for all details of commands run and results), where after fitting new electrostatic parameters, tinker will only read the old parameters in the file! All necessary files are attached.

comparebeforefit.txt fit.txt fit.txt comparebeforefit.txt results.txt

backupkey3.txt compare.txt compareafterremovingoldparameters.txt

misterbrandonwalker commented 4 years ago

8_22_Index_0_GrowFragment_5.key_3.txt 8_22_Index_0_GrowFragment_5.key_2.txt 8_22_Index_0_GrowFragment_5.xyz_2.txt

here are xyz and key files, GitHub requires that I change extension to .txt