Re: [AMBER] cpptraj hbond bridgeout problems with V13.0

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 16 Jul 2013 11:46:16 -0600

Hi,

On Tue, Jul 16, 2013 at 10:54 AM, Cassandra Churchill
<churchil.ualberta.ca> wrote:
> [hbond out Hbond.dat avgout Avg.dat solvout Solv.dat bridgeout Bridge.dat]

You didn't specify you wanted to track solvent-solute hydrogen bonds
using the solventdonor and/or solventacceptor keywords. Example:

hbond out Hbond.dat avgout Avg.dat solvout Solv.dat bridgeout
Bridge.dat solventdonor :WAT solventacceptor :WAT.O

See the manual for more details.

-Dan

-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Jul 16 2013 - 11:00:02 PDT
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