[gmx-users] martini issues
joao.henriques.32353 at gmail.com
Wed May 13 09:22:28 CEST 2015
There is nothing to fix. The first note is a simple reminder that
cutoff-scheme is deprecated. The second warning is what it is, a warning.
The [ atomtypes ] in the martini ff do not specify the radii. However there
are [ nonbond_params ] for the W atomtype, i.e. P4. The radius is
implicitly included in these c6 and c12 parameters. This mismatch between [
atomtypes ] and [ nonbond_params ] is what is raising the warning, but
there's nothing to worry about. It's just how the ff was implemented.
The ff with suffix 'p' is for use with the polarizable water model, if I'm
To end, these are my 50 cents on the subject. I may be wrong, which would
not be the first time :) Tsjerk will have the definite answer since he's
directly involved in the project.
On Wed, May 13, 2015 at 4:05 AM, Ming Tang <m21.tang at qut.edu.au> wrote:
> Dear all,
> I am learning martini method in gromacs through the tutorial
> http://md.chem.rug.nl/cgmartini/index.php/proteins> when solvating the
> system, I came across the following note:
> NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be
> removed in a future release when 'verlet' supports all interaction forms.
> right now, i am using water-box-CG_301K-1bar.gro, which I downloaded from
> that tutorial website. could anybody tell me where i can get the CG water
> model suitable for verlet cutoff-scheme?
> Aslo, I got the following warning when doing gmx solvate using gmx solvate
> -cp minimization-vaccum.gro -cs water-box-CG_303K-1bar.gro -radius 0.21 -o
> WARNING: Masses and atomic (Van der Waals) radii will be guessed based on
> residue and atom names, since they could not be definitively assigned from
> the information in your input
> files. These guessed numbers might deviate from the mass and
> radius of the atom type. Please check the output files if necessary.
> could anybody tell me how to fix this? I run gmx solvate -h, but still
> have no idea.
> Besides, I am confused about the difference between the martini22 ff and
> martini22p ff. when checking 5.0.4 manual, i found little information about
> martini. hope to receive guidance about this.
> thanks in advance.
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