Andresa Messias da Silva

3 Questions 2 Answers 0 Followers

Questions related from Andresa Messias da Silva

How to compute H2O -- Cl- hydrogen bonds with gmx hbond?

Hi, I'm simulating a box with water and Li+ and Cl- ions and I'm trying to calculate the hydrogen bonds formed by the Cl- anion and the water molecules using the gmx hbond. The command I was using...

08 November 2021 5,635 3 View

Unit itp file - gromacs

Hi, I'd like to know what unit is used in the charge column of itp files. I have the same charge in two units: e/nm2 and microC/cm2, which one should I use?

01 January 1970 6,869 3 View

Calculate SDF(Spatial distribution function)

I want to calculate the spatial distribution function in a system containing Li+ and Cl- in aqueous solutions, but some programs I used didn't help me much. In gromacs the graphics are a little...

01 January 1970 9,550 3 View