[gmx-users] Re: how to g_select bound water molecules

Dallas Warren Dallas.Warren at monash.edu
Tue Apr 3 02:11:56 CEST 2012

For future reference of others that may struggle with g_select, it would be a very good idea for you to put on the emailing list how you achieved it.

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Yun Shi
Sent: Tuesday, 3 April 2012 9:58 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] Re: how to g_select bound water molecules

Never mind. I got it.
On Mon, Apr 2, 2012 at 4:20 PM, Yun Shi <yunshi09 at gmail.com<mailto:yunshi09 at gmail.com>> wrote:
Hello all,

Can anyone tell me how to get in "help examples" in g_select by typing some commands?

Anyway, I want to select bound waters between my ligand and protein using -select 'resname SOL & within 0.5 ...'. Any idea?

Thanks for any suggestion.


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