Thread replies: 7
Thread images: 1
Thread images: 1
File: csm_H-Comput-LogoBild_d6269b50d1.png (367KB, 850x596px) Image search:
[Google]
367KB, 850x596px
Anyone here work in a computational chemistry or physics environment?
I have recently started in one and I come from much more of a physical science background than compsci so I'm new to /g/ things. I have been learning python to do small tasks but obviously that is quite slow for doing the actual calculations I need to do. What language do you guys recommend for doing very large calculations? For reference, the stuff my professor does sometimes takes around 30 hours of computer time. It's mostly molecular dynamics using GPUs.
I've asked some people in my department. The old people say "I say fortran, and the young people will say fortran is too hard to write and they'll tell you C". And then the young people say "I say C, and the old people think Fortran is actually better even though it isn't faster and it's harder to write with". In the lab we mostly use centOS for developing and running our codes and windows for everything else.
>>
Grad student in CFD lab here. C++ is the standard, Fortran if you have vivid memories of the Great Depression.
>>
Physics fag here. Been doing some research in computational cosmology. Used Fortran and sometimes C. Other fags in Molecular dynamics used Fortran as well as quantum espresso.
>>
>>55979324
what kind of calculations are we talking about?
>>
>>55979324
Matlab or programs similar to it like maple are used heavily within the scientific community. I had am internship with nasa and we used it religiously during the whole thing. it may take a bit getting used to as well as some time researching what all you can do with it but it's a great tool for calculations, generating 2d and 3d graphical representations of calculations.
>>
>>55979674
A lot of q-chem things. DFT, various forms of FOMO, post Hartree Fock, etc
>>
>>55979934
>FOMO
Thread posts: 7
Thread images: 1
Thread images: 1