AMBER Archive (2009)

Subject: Re: [AMBER] How to find out residence time of water molecules

From: Hannes Loeffler (hannes.loeffler_at_stfc.ac.uk)
Date: Fri Apr 03 2009 - 02:31:32 CDT

On Fri, 2009-04-03 at 07:22 +0530, Mannan wrote:
> Hi,
> How to find out residence time of water molecules between Ligand and set of residues in protein.

You can try our mean residence time code at
http://www.cse.scitech.ac.uk/ccp4/computational_biology/software/ptraj/

But at the moment we only support a single distance. You are obviously
after water molecules that are within two minimum distances at the same
time.

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