Michele Vanini

2 Questions 3 Answers 0 Followers

Questions related from Michele Vanini

How can I assign a velocity along one direction to CO2 molecules in a molecular dynamics simulation using GROMACS?

Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...

27 February 2021 10,318 3 View

Partial charge Gaussian vs Gamess US

Dear all, I have a question about the partial charge calculation for a molecular dynamics simulation using GAFF force field. I have calculated the partial charges of the same molecule in two...

01 January 1970 5,296 2 View