Gabriel Heerdt

2 Questions 10 Answers 0 Followers

Questions related from Gabriel Heerdt

Linked-cell - static protein + buffer gas: How to search the neighbors correctly?

Linked-cell - static protein + buffer gas:I have a simulation involving a static protein hit by a gas (He for example). I want to calculate the LJ potential between the gas and the protein atoms...

02 February 2017 8,195 3 View

Does anyone know of a program to perform excited state geometry optimization with solvent effects?

I am trying to optimize excited state with solvent effects in Gaussian 09. But I want to know other programs that can be used. Gamess, Orca and Turbomole don't do excited state optimization with...

07 July 2014 8,274 7 View