search

Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
39 stars 24 forks source link

Issue building a membrane with the old lipid topologies #51

Closed msidore closed 7 years ago

msidore commented 7 years ago

Hi,

I've had problems building a membrane with the old lipid topologies (POPG.o, POPE.o, etc.). The command I used to demonstrate it was: ./insane. -x 50 -y 50 -z 15 -o DBol_memb.gro -p DBol.top -pbc rectangular -l POPG.o:200 -l CER.o:800 In this resulting system, the resnames are POPG. (without the o - these atoms are a box of red dots in VMD) and CER.o (with the o this time, this old lipid works even though the resname shouldn't be .o). Most of the old topologies have the same problems.

That was using the version from cgmartini.nl - I couldn't use the latest version from github ("global name 'rn' is not defined").

Best regards, Marlon

jbarnoud commented 7 years ago

I just submitted a pull request (PR #52) that fixes the "global name 'rn' is not defined" problem in the newest version. I tried the command line you pasted and the result looked fine with POPG and CER without the .o.