I haven't tried that before.
May be you can open the .gro files before and after genbox with a text
editor.
Then, check those water molecules?
Those water molecules might have the same residue id.
On Mon, Aug 17, 2015 at 1:42 PM, Jorge Fernandez de Cossio Diaz <
cos...@cim.sld.cu> wrote:
> Hi al
On 8/17/15 1:42 PM, Jorge Fernandez de Cossio Diaz wrote:
Hi all, I have a crystallographic PDB file which comes some waters molecules.
I want to run an MD simulation which includes those water molecules. After
generating the topology file (which includes the waters) and defining the box
shape,
e CL?
Thanks. Best,
cossio
--
Message: 2
Date: Mon, 17 Aug 2015 14:14:28 -0400
From: Justin Lemkul
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Respect waters in crystallographic pdb file?
Message-ID: <55d22484.9030...@vt.edu>
Content-Type: text/plain; cha
s some topology hacking.
-Justin
Thanks. Best,
cossio
--
Message: 2
Date: Mon, 17 Aug 2015 14:14:28 -0400
From: Justin Lemkul
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Respect waters in crystallographic pdb file?
Message-ID: <55d22484.9030...@vt.edu>
C
