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:
Using martini3 forcefield as provided on cgmartini.nl and specifying it in
martinate.sh
creates empty.itp
files (likemartini_v3.0_ions.itp
) instead of copying the right files (likepath/to/martini_v300/martini_v300_ions_v1.itp
. It also doesn't includemartini_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 papermartini.itp
is the only one well copied.My personal quick fix was to write a small script outside of
martinate.sh
:(It is possible to do this with two expressions instead of five with
sed
, but I was too lazy to search how.)