4 ms·
Sorry, I wasn't specific. My comment mostly applies to the quantum mechanics (QM) community, rather than molecular dynamics. In QM, many people still run Gaussi
by sseagull 9y ago
Sorry, I wasn't specific. My comment mostly applies to the quantum mechanics (QM) community, rather than molecular dynamics. In QM, many people still run Gaussian/GAMESS/ADF/MolCAS/MolPro/Dalton, which are all Fortran (or majority Fortran). And most are Fortran 90 or earlier.
My background is in QM, so I guess that's my bias showing through :)
- gnufx 9y agoEven in Molecular dynamics, there's dl_poly, for instance. Other things that come to mind in Fortran apart from nwchem are cp2k and castep. Somewhere under http://www.archer.ac.uk http://www.archer.ac.uk, there's a summary of the time used by various codes on that UK "Tier 1" system.