Skip to content

martinate.sh can't handle martini3 itp files #30

@OLaprevote

Description

@OLaprevote

Using martini3 forcefield as provided on cgmartini.nl and specifying it in martinate.sh creates empty .itp files (like martini_v3.0_ions.itp) instead of copying the right files (like path/to/martini_v300/martini_v300_ions_v1.itp. It also doesn't include martini_v300_solvents_v1.itp in the topology .top file, which is problematic given it contains martini3 water beads.

Example of command: martinate.sh -f 2oar.pdb -fetch opm --insane-d=5 --insane-sol=W -martinize /path/to/martinize2 -ffdir /path/to/martini_v300 -cg martini3001, as written in martini3 paper

martini.itp is the only one well copied.

My personal quick fix was to write a small script outside of martinate.sh:

cp $input_dir/martini_v300/martini_v3.0.0{,_ions_v1,_phospholipids_v1,_sugars_v1,_solvents_v1}.itp .

sed -i -e 's/martini.itp/martini_v3.0.0.itp/' \
    -e 's/martini_v3.0_sugars/martini_v3.0.0_sugars_v1/' \
    -e 's/martini_v3.0_lipids/martini_v3.0.0_phospholipids_v1/' \
    -e '9i #include\ "martini_v3.0.0_solvents_v1.itp"\n' \
    -e 's/martini_v3.0_ions/martini_v3.0.0_ions_v1/' \
    2oar-cg.top

(It is possible to do this with two expressions instead of five with sed, but I was too lazy to search how.)

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions