Riccardo Guareschi

2 Questions 5 Answers 0 Followers

Questions related from Riccardo Guareschi

Which is the best way to simulate the cytosol environment in a MD simulation?

I need to run a MD simulation of a protein in the cytosol and I want to reproduce experimental conditions of pH and ionic strength. In the cytosol, K+ has higher concentration than Na+,...

11 November 2017 9,191 2 View

How can I pass a set of CASSCF orbitals from one geometry to a different one, using Gaussian ?

I am building a large active space and I want to perform CASSCF calculations on a set of different geometries of my molecule. Instead of building for each geometry the active space from scratch...

01 January 2016 313 6 View