Open misterbrandonwalker opened 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
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
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