[gmx-users] water clusters MD

Mark Abraham mark.abraham at anu.edu.au
Wed Jun 2 09:52:47 CEST 2010

----- Original Message -----
From: Oleksandr <nablaoblada at yahoo.com>
Date: Wednesday, June 2, 2010 13:12
Subject: Re: [gmx-users] water clusters MD
To: Mark Abraham <mark.abraham at anu.edu.au>

> There is some  inconsistency between the top/itp files that 
> you provided.
> The grompp gives an error "Found a second defaults directive."

Please do not take discussions off the list. See http://www.gromacs.org/Support for why.

My suggested files are not inconsistent. I have only one such directive and there's no way to get a second one without you doing something wrong. I can't have any idea what's happened since, and you haven't bothered to tell me. This particular error occurs regularly with new users, and is discussed here http://www.gromacs.org/Documentation/Errors.

This goes to prove my point that you need more general experience of GROMACS before tackling this specific problem. Learn to walk before assuming you can run!


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