Lemon Jn

3 Questions 1 Answers 0 Followers

Questions related from Lemon Jn

Are there any papers that discuss the integral curve in electron density difference (EDD)?

I'm calculating the electron density difference (EDD) and would like to analyze the local integral curve and the plane-averaged density difference curve. However, after searching through numerous...

last month 9,569 0 View

Is this correct to calculate the surface binding energy by cp2k?

Through cp2k calculation, the binding energy of glucose molecules adsorbed on the substrate Because I don’t know how glucose is adsorbed on the substrate I want to fix the substrate material and...

29 October 2024 9,428 0 View

What software is suitable for calculating the binding free energy of glucose on the graphene surface?

I would like to first simulate how glucose adsorbs on the graphene surface, and then calculate its adsorption free energy. Which one is more appropriate, NAMD or gromacs, or is QE more appropriate?

22 October 2024 5,365 2 View