i am doing oniom calculation QM/MM for CYP450 and a drug as ligand. here i put my input file and the log file. i have been building this system for 3 weeks. this time i can't find out where the error is. i still think it is the problem in my mm parameters. also, the former error is bond and angle are not defined (in my ligand and the heme molecule). so i deleted all the connections of them and this error was solved. is this operation okay?
You need to pay close attention to blank lines in your input files. There are too many blank lines after the connectivity section - there should be just one. You also need a blank line at the end of the file. Have a look here to find information on how to compose a Gaussian input file: https://gaussian.com/input/
- Badges
- Science topic
- Similar topics
- Filing