[gmx-users] Using the command -maxwarn

sai manohar chellisaimanohar at gmail.com
Thu May 24 10:23:33 CEST 2018


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 the
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 usage
or the means to rectify the atom matching.

Thanks in advance.

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