Ivan Franzoni

3 Questions 13 Answers 0 Followers

Questions related from Ivan Franzoni

How can I download large subsets from the ZINC15 database?

Hi, I am having troubles to download large subset of compounds from the ZINC15 database (1M+ compounds for example). I tried any browser but I consistently get disconnected halfway and there is...

18 December 2020 6,256 7 View

Why my NAMD claculations keep crashing?

Hi, I am running MD simulations using CUDA accelerated NAMD engine on a AMD/GeForce CPU/GPU combination. The calculations keep crashing for different reasons and in a very random way. In some...

22 August 2019 3,792 3 View

Which single-point energy is better?

Hi, I was reading some literature and I saw this sentence: "Obtained single-point energies were converted to the enthalpies and Gibbs free energies using corrections from gas -phase frequency...

12 June 2017 3,755 2 View