[Chimera-users] Waters of hydration in a protein

[Beale, John]

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 at stlcop.edu<mailto:jbeale at stlcop.edu>

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