Alexander Lee

2 Questions 1 Answers 0 Followers

Questions related from Alexander Lee

Running into Gaussian16 Ntran and newzmat error. How do I fix this?

I'm looking to calculate charges for my ligand and later run MD simulation on them. I ran into this error suddenly when it had worked in the past. I have Gaussian 16 installed. My slurm.out Net...

01 December 2023 5,091 1 View

How to submit batch job for energy minimization in Avogadro with stereo smiles from excel?

Hello all, I have a list of SMILES indicating stereochemistry in excel. I need to do energy minimization on them using Avogadro in UFF Force Field, 4 steps aand Steepest Descent algorithm in the...

11 March 2023 3,084 0 View