Lucas Faria da Silva

2 Questions 5 Answers 0 Followers

Questions related from Lucas Faria da Silva

Has anyone used BigDFT and can share how it performs compared to other DFT codes?

I recently became interested in using BigDFT, but I still have a few questions. 1. What is the computational performance gain of BigDFT compared to more traditional DFT packages (such as VASP,...

24 March 2025 5,439 4 View

LigParGen generates force field parameters for biomolecules (limit: 200 atoms). Any software suggestions for molecules/proteins with over 200 atoms?

LigParGen is a program used to generate force field parameters for organic molecules. However, it has a limitation of 200 atoms. Does anyone know of any software that can handle molecules or...

14 January 2025 2,658 2 View