ORCA Installation on Windows 11 Tutorial: System Setup
HTML-код
- Опубликовано: 7 фев 2025
- In this tutorial the process of obtaining ORCA is explained and how it can be installed and run in a Windows 11 Pro environment. The process for adding it to the system PATH variable is also explained.
Appreciated the detailed video! Saved me a bit on having to read the 1000+ pages-worth of manual 😅
Thank you very much for watching! I'm glad it helped!
Hello Professor Adam, I tried to run ORCA 6.0.1 on Win11, but it just returns an error message saying "'mpiexec' is not recognized as an internal or external command, operable program or batch file.". Do you know how to solve this issue? Thanks!
Is there a reason that the Windows distribution is 20 times larger than on Mac and comes I. Three separate parts? This is causing a headache when trying to get it working for educational purposes.
Excellent. Thanks
You are welcome! Glad you liked it.
Hello sir ,
Recently i have found interest in computational chemistry since our chemistry professor introduced us to IQ-Mol , which was aa relatively easy app to download and run . Orca is relatively more tedious to download and run on windows , i have downloaded (Orca 6.0.0 installer), extracted, set the path variables(C:\orca) and then tried to run the app , but it i'snt opening , the app opens for a split second and closes on its own . Can you please suggest any solution to this?
thanks.
Hi Baneetejas, sorry to hear you're having problems. Orac is run at the command line so you need to run the executable as /path/to/orca/orca.exe inputfile.inp > outputfile.out
Hi Adam, thank you for your video. I've been following the steps up to where you're talking about the working directory which is a hydrogen molecule, and this I've never heard of. How do I make a folder like this?
Ah this is just a folder where I keep the input and output files together for my own organisation processes. You don't gave to follow this but basically I just made a new folder somewhere.
Thank you, I will the give it a try, and thank you for replying so quickly.
Is orca applicable for protein complex?
Sort of. It allows a few ways to simulate proteins such as through ONIOM and QM/MM which would allow you to use ORCA for proteins.
I got it going, and I used an 18 atom molecule to analyze and it's been running for 10 minutes, but it only uses about 10% of my CPU. Can I optimize this? My laptop has a graphics card installed, can it use that to calculate instead?
Hi Luke, have you tried increasing the number of parallel processes? Using the PAL keyword, so for example PAL4 would use 4 parallel processes. Let me know if this helps.
@@profadam Can you please do a video on this issue to show how to asign processors ro Orca. I have the problem of slow running but i have 6 cores and 12 processing units