Dear Wehne, Have you looked at the CCP4 program "watertidy" … I think it does what you want (but I have not used it myself).
Andrew On 3 Jul 2014, at 04:42, 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
