Marco Di Gennaro

3 Questions 1 Answers 0 Followers

Questions related from Marco Di Gennaro

How to rotate/translate a molecule to a plane in avogadro?

Hello, I have a planar molecule, say benzene, in Avogadro and I would like to "snap" it to the xy plane, with the center of mass corresponding to the origin of the cartesian axes. Can anyone...

07 October 2021 9,632 0 View

How to choose atom type in fftool/oplsaa.ff?

Dear all, I am simulating a ionic liquid (TFSI-/Li+) diluted in diglyme with classical MD https://pubchem.ncbi.nlm.nih.gov/compound/3816071 https://pubchem.ncbi.nlm.nih.gov/compound/Diglyme I...

21 September 2021 2,440 0 View

What is the most appropriate (and easy-to-use) all-atoms force field for liquid electrolytes?

Dear all, I need to simulate a salt diluted in a liquid electrolyte. My experience is with LAMMPS, but so far I only had coarse grained toy models, and setting up the force field was...

31 March 2021 9,626 3 View