Hi, it is me once again,
I am very interested in calculating the number of hydrogen bonds for some groups in my polymer system as a function of the radial distance. I would like to select two different shells, the first and second hydration shell which are defined based on results from the radial distribution function. That means,a) select the oxygens and calculate hydrogen bonds with water up to a distance of 4nm and b) from 4nm to 10nm.
So, I was wondering if there is any script or idea available to do this.
thank you very much
I am very interested in calculating the number of hydrogen bonds for some groups in my polymer system as a function of the radial distance. I would like to select two different shells, the first and second hydration shell which are defined based on results from the radial distribution function. That means,a) select the oxygens and calculate hydrogen bonds with water up to a distance of 4nm and b) from 4nm to 10nm.
So, I was wondering if there is any script or idea available to do this.
thank you very much
