is it possible to do Molecular dynamics (MD) calculations using Gaussian software (Gaussian 16). does anyone know any good instructional resources?
Nitin Luhadiya
I have little experience with Gaussian, but you can use VASP software for MD-DFT simulations if you have a license.
You can use this link for software comparison
https://en.wikipedia.org/wiki/Comparison_of_software_for_molecular_mechanics_modeling
Hope this helps
1 votes
0 thanks
Fernando Aguilar-Galindo
Yes, you can use ADMP, as suggested by Norman Geist
As an alternative you can use BOMD, Born-Oppenheimer Molecular Dynamics (sometimes called Ab Initio Molecular Dynamics, AIMD): https://gaussian.com/bomd/
Usually BOMD can be more accurate, although it requires more computing time. Both are quite similar.
Hope it helps,
Fernando
2 votes
2 thanks
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics
More Tahereh Alavi's questions See All
Similar questions and discussions