Virtual reality simulations of nanoparticles on nanotubes
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I am interested in this area of research.
What software was used?
Are you remotely connecting to a HPC or using a PC?
Thanks,
italouruguayricano 2 years ago
Hi there,
We were writing our own software to work out our "initial guesses" at the structures - it's quick and runs fine on a PC.
But to then do the proper calculations, work out where all the electrons and atoms really want to go (a full 'quantum chemistry' calculation), we use a HPC (high performance computer) - typically we run calculations on the equivalent of about 8PCs together.
The code we use is based on 'density functional theory', the one we work with is called AIMPRO.
Chris
nano2hybrids 2 years ago
Thanks,
In what language do you code for the PC?
italouruguayricano 2 years ago
we were coding in fortran. You see a windows PC in the video but we were remotely log in into a Unix machine
Irene
nano2hybrids 2 years ago