search

Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
44 stars 26 forks source link

Missing lipids #47

Closed mimischi closed 7 years ago

mimischi commented 7 years ago

Happy to see this repository come to life!

I've been wondering for quite some time: why are specific residues, e.g., POPA and DOPA missing from insane.py? Is there any specific reason? Adding them would seem to be a very trivial process.

Tsjerk commented 7 years ago

Apologies for the late reply. Yes, it is trivial to add lipids, but for those (and most standard) lipids, they can also be read from the Martini lipid repository, and so it doesn't have priority. This is actually a step towards integrating insane with the Martini/Martinize repositories and functions.

insane -m martini_v2.0_lipids.itp -l POPA -l DOPA -d 10 -o POPA-DOPA.gro

T.