search

galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
14 stars 16 forks source link

Update merge_top tool #68

Closed simonbray closed 4 years ago

simonbray commented 4 years ago

@chrisbarnettster, @tsenapathi, here is a tool for merging protein and ligand TOP and GRO files using parmed. It won't be usable in every case but it will be useful for our tutorial and will allow automated MD workflows with gromacs + acpype.

If users have more complex requirements we can also point them towards the text editor tool which Oleg integrated.

tsenapathi commented 4 years ago

@chrisbarnettster, @tsenapathi, here is a tool for merging protein and ligand TOP and GRO files using parmed. It won't be usable in every case but it will be useful for our tutorial and will allow automated MD workflows with gromacs + acpype.

If users have more complex requirements we can also point them towards the text editor tool which Oleg integrated.

Great!

simonbray commented 4 years ago

ready to merge

simonbray commented 4 years ago

Thanks Tharindu!