Hi,
I've had similar issues in the past with the calculation of angular
distribution functions of water in respect to a given point or amino acid
residue and it wasn't easy/possible to solve with standard gromacs tools.
I'd suggest using MDAnalysis or some other equivalent tool. It definitely
giv
Hello,
I want to do the water orientation profile for the amino-acid which is
surrounded by water molecules as in my case amino-acid+water mixture.
ie., i want to find out whether the water is orientation is more towards
the N-terminal or towards the C-terminal of the amino acid and hence the
orien
