Hi Wenhe, The ccp4 program "sortwater" will perform this task.
Philip On Wed, Jul 2, 2014 at 11:42 PM, Wenhe <[email protected]> wrote: > Dear CCP4BB members, > > I want to keep the chain ID of water molecules the same as their > interacting protein molecule. For example, I have two protein molecules in > the structure —— named chain A and chain B; then I want all the water > molecules interacting with protein A (or B) have the same chain name A (or > B). > > Any tool in CCP4 can do this? I remembered that when we deposited our > coordinates to PDB, the server can do this automatically. Thank you. > > Kind regards, > Wenhe
