[gmx-users] water clusters MD
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!
More information about the gromacs.org_gmx-users