[gmx-users] Gromacs with InflateGro

[Nash, Anthony]

Hi all,

I'm really struggling to get InflateGro to work in a dimer + lipid (no water or ions) system. The fault seems to happen when the regular expression to break the .gro entry reads in an entry from C 9999 to C10000. I managed to generalise the regex further and now using substr to explicitly pull out the entries I want. Unfortunately I'm a little confused as to the purpose of a variable called 'now'.  Has anyone got a bullet proof copy of the code working with +9999 atoms as I've had enough going through this file.

I also tried InflateGro2, which passes the first two iterations but then dies after the second. It can't find tmp_out.gro, as the previous entry hadn't successfully passed grompp due to a difference in atom count between .gro and .top. 


Thanks
Anthony