I am conducting molecular dynamics simulations on a protein in explicit water. I would like to be able to determine the positions of waters of hydration of the protein at the beginning and then at various points along the MD trajectory. What I need to do is locate the position of a water molecule that is hydrogen bonded to a given amino acid and somehow tabulate the positional data.

 

Is there a way to do this in Chimera?

 

Thanks!

 

John M. Beale, Jr., Ph.D.

Professor of Medicinal Chemistry and Pharmacognosy

Saint Louis College of Pharmacy

4588 Parkview Place

Saint Louis, Missouri  63110

314-446-8461

Cell: 314-315-0409

FAX: 314-446-8460

jbeale@stlcop.edu