These are some changes I needed to get the api working on my linux machine. MDAnalysis did not like getting passed Posix paths. Not sure if my fix of converting them to string first is correct or complete but is working for me.
Also changed the FF in the api example I think the default leaprc.ff99SB has be moved to oldff/leaprc.ff99SB.
Hey Mat,
These are some changes I needed to get the api working on my linux machine. MDAnalysis did not like getting passed Posix paths. Not sure if my fix of converting them to string first is correct or complete but is working for me.
Also changed the FF in the api example I think the default leaprc.ff99SB has be moved to oldff/leaprc.ff99SB.
Alex