[gmx-users] Using the command -maxwarn
chellisaimanohar at gmail.com
Thu May 24 10:28:31 CEST 2018
Thanks a ton for the immediate heads up. It's working.
Any comment on the warning of the matching atom names?
Is the ATB server unreliable or is the warning a harmless catch that can be
On Thu, May 24, 2018 at 1:54 PM, Mark Abraham <mark.j.abraham at gmail.com>
> That option needs a number, like -maxwarn 1
> On Thu, May 24, 2018, 10:23 sai manohar <chellisaimanohar at gmail.com>
> > Hi,
> > I'e prepared the drug.itp file from the ATB server, but for every MD
> > simulation run, while preparing the ions.tpr I'm getting a warning with
> > matching of the atom name between topol.top and solv.gro which isn't
> > progressing. I believe all of them are harmless warning, so intend to use
> > the -maxwarn in the command. Where do I place it in the grompp function.
> > I've tried,
> > *gmx grompp -f em.mdp -c solv.gro -p topol.top -o ions.tpr -maxwarn*
> > However, no matter where I insert it in the command, it's returning an
> > error saying,
> > Invalid command-line options
> > Too few (valid) values.
> > I'd be grateful if anyone could suggest the appropriate command line
> > or the means to rectify the atom matching.
> > Thanks in advance.
> > --
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