I want to calculate Homo Lumo energy gap using ORCA for my lead candidate (drug design project in silico). But my lead is still on run in ORCA it is over 6 hours (Pentium dual core 2.8 Ghz, 4GB Ram, no graphics card, SSD enabled), Do I really need a PC with massive power necessarily as I felt the need for md simulation (Protein-ligand, 100 ns)?? It's my first time performing using ORCA-AVOGADRO package (B3LYP module).
Thanks in advance.
First of all, six hours is not long, especially when you do MD atop of it.
However, if you want to do actual DFT on a full protein, you will require a very powerful system. That's a lot of atoms and thus electrons we are talking about there. With the power you describe there I wouldn't try calculating anything beyond 100 non-hydrogen atoms, especially not in an MD.
Dear Mr. Jürgen Weippert . Thank you very much for your kind reply. Actually I am doing it for a phytochemical, not protein, that is C18H12O4, it is called Karanjin. And do not doing molecular dynamics simulation (GROMACS, DESMOND etc.). As my current system is not very powerful I will wait to see actually how long does it take, I may wait for it for one day. Thanks again for sharing your thoughts with me.
Dear Sheikh Sunzid Ahmed
For a Pentium dual-core system with only 4GB RAM, I would say it will take longer than 6 hours (and also, you haven't mentioned what basis set you are using). I hope it ends within a day.
Otherwise, you can contact me if it takes much more than that. I'll do that job for you. I have an i7-12700K with 32GB DDR5 RAM. It will take hardly half an hour if I run with 12 or more processors.
Kind regards,
Aritra
Contact: www.aritraroy.live
Aritra Roy Dear brother, Have completed already, thank you very much for your kind words, I will let you know if that is needed in future.
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