AMBER Archive (2006)

Subject: AMBER: waters closest to specific residues

From: Jardas sucuriba (jarda_s_at_hotmail.com)
Date: Sat Aug 26 2006 - 10:39:35 CDT

Dear amber users,

I want to analyse the waters closest to specific residues of my protein
across the trajectory. I used the watershell command to count the number of
waters in the first solvation shell of specific residues. Now I want to
identify those waters by their correspondent pdb numbers, frame by frame, to
calculate their residence times. Does anyone know how this can be done?
Please help me.

Thanks in advance
Miguel

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