GROMACS modification: Yes/No
Here post your question Dear all
I have run simulation for a protein (after removing all water from the structure) in water as medium.
After simulation, I need only those water molecules at a distance of 5 angstrom units around it.
That is, I need to reduce the number of water molecules so that I can use this for finding out the invariant waters around the protein.
I also understand that during dynamics the protein as well as water keeps changing.
Is there any tool in gromacs to directly calculate invariant water molecules ?