added -maxwarn option to grompp command in gmx_solvate tool

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry

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added -maxwarn option to grompp command in gmx_solvate tool #133

Closed thepineapplepirate closed 2 years ago

thepineapplepirate commented 2 years ago

it will be useful to also have this option when solvating systems.

simonbray commented 2 years ago

Can you bump the @GALAXY_VERSION@ tokens please?

thepineapplepirate commented 2 years ago

ok will do, sorry i forgot about last part!

simonbray commented 2 years ago

No worries, is it ok to merge this PR and close the other two?

thepineapplepirate commented 2 years ago

I would close this one and merge the other gmx_solvate one (#134), which has both updates and was submitted a few hours ago, and passed the tests. Thanks Simon!