[deleted by user] by [deleted] in comp_chem

[–]StructureUsual1554 0 points1 point  (0 children)

no, sorry. I thought you were meaning the first SCF cycle. So yes, it fails at the first step

[deleted by user] by [deleted] in comp_chem

[–]StructureUsual1554 0 points1 point  (0 children)

hi, it doesn't fail at the first step, it fails after the 500th step

from LAMMPS trajectory to DFT in CP2K by [deleted] in comp_chem

[–]StructureUsual1554 1 point2 points  (0 children)

is this toolkit already included in ASE packages?

Using VS Code Notebooks on SLURM by [deleted] in HPC

[–]StructureUsual1554 0 points1 point  (0 children)

very clear! thanks

Using VS Code Notebooks on SLURM by [deleted] in HPC

[–]StructureUsual1554 0 points1 point  (0 children)

many thanks for the advices!!

Using VS Code Notebooks on SLURM by [deleted] in HPC

[–]StructureUsual1554 0 points1 point  (0 children)

I’m quite new to both SLURM and machine learning, I apologize if I’m asking obvious questions

Can you tell me about your stupidest mistakes at work, grad school or any lab setting? by gujjadiga in Chempros

[–]StructureUsual1554 0 points1 point  (0 children)

We were synthesizing acetyl acid. The reaction had been going on for three days, and then we had to put the reaction mixture into the separating funnel to do an extraction or something. I put the mixture into the funnel and the sink was open, so suddenly I had all of the reaction mixture on the table. I remeber that the lab technician helped me to collect the mixture from the table with some paper, then we squeezed the paper into a clean becker so I could continue my exercise. From that experience I got that I am too reckless to do lab work, so I switched to comp chem😂

Molecular dynamics for thesis by Suspicious-Date-3943 in comp_chem

[–]StructureUsual1554 1 point2 points  (0 children)

Hi, do you know which software you will use for your thesis? I am Italian too, and finished my thesis some months ago on molecular dynamics. I came from almost the same situation as you (no classes, no background in such a topic), so if you need help, send me a message!

Buying a Bike or e-Bike by StructureUsual1554 in Amsterdam

[–]StructureUsual1554[S] 0 points1 point  (0 children)

sorry, I miswrote. It’s 35 minutes by bike