In addition to Marks e-mail and in order to close the topic I suggest you to
exempt people from your "mentor" comments in future.
O.
--- On Wed, 6/2/10, Mark Abraham wrote:
> From: Mark Abraham
> Subject: Re: [gmx-users] water clusters MD
> To: "Discussion list fo
- Original Message -
From: Oleksandr
Date: Wednesday, June 2, 2010 13:12
Subject: Re: [gmx-users] water clusters MD
To: Mark Abraham
> There is some inconsistency between the top/itp files that
> you provided.
> The grompp gives an error "Found a second defaults directiv
- Original Message -
From: Oleksandr
Date: Tuesday, June 1, 2010 12:43
Subject: Re: [gmx-users] water clusters MD
To: Discussion list for GROMACS users
> It would be helpful if you could be more specific. For example,
> the standard procedure described in tutorial:
>
>
for "trivial"
non-protein molecules?
--- On Tue, 6/1/10, Mark Abraham wrote:
> From: Mark Abraham
> Subject: Re: [gmx-users] water clusters MD
> To: "Discussion list for GROMACS users"
> Date: Tuesday, June 1, 2010, 4:16 AM
> - Original Message -
- Original Message -
From: Oleksandr
Date: Tuesday, June 1, 2010 11:39
Subject: Re: [gmx-users] water clusters MD
To: Discussion list for GROMACS users
> Look, in order to use editconf and gen box one need first to
> have gro and top files, which are generated by pdb2gmx. You say
ham
> Subject: Re: [gmx-users] water clusters MD
> To: "Discussion list for GROMACS users"
> Date: Monday, May 31, 2010, 10:55 AM
> - Original Message -
> From: Oleksandr
> Date: Monday, May 31, 2010 18:48
> Subject: [gmx-users] water clusters MD
> To:
- Original Message -
From: Oleksandr
Date: Monday, May 31, 2010 18:48
Subject: [gmx-users] water clusters MD
To: gmx-users@gromacs.org
> Hi,
> I'm new user of Gromacs. There are plenty examples how to do
> solvation study of various proteins. But I'd like to "so
Hi,
I'm new user of Gromacs. There are plenty examples how to do solvation study of
various proteins. But I'd like to "solvate" highly ordered heavy water clusters
in box of light water. At the first step when I execute "pdb2gmx -f
watercluster.pdb" I get an error no matter which model is chose
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