The issue:
When gromacs version ≥ 5 are used gmxio.GMX.callgmx does not prepend the gmxpath variable. As a consequence forcebalance will either fail or use the gromacs version in $PATH which might can have unintended consequences.
https://github.com/leeping/forcebalance/blob/master/src/gmxio.py#L792-L797
The fix:
In my own version i have modified L795:
csplit = [os.path.join(self.gmxpath, 'gmx' + self.gmxsuffix)] + csplit
This restores the expected behaviour.
Best,
Florian
P.S. Thank you for maintaining this projects, I have used forcebalance (+openmm) in multiple projects and really appreciate the utility it provides!
The issue:
When gromacs version ≥ 5 are used gmxio.GMX.callgmx does not prepend the gmxpath variable. As a consequence forcebalance will either fail or use the gromacs version in $PATH which might can have unintended consequences.
https://github.com/leeping/forcebalance/blob/master/src/gmxio.py#L792-L797
The fix:
In my own version i have modified L795:
csplit = [os.path.join(self.gmxpath, 'gmx' + self.gmxsuffix)] + csplitThis restores the expected behaviour.
Best,
Florian
P.S. Thank you for maintaining this projects, I have used forcebalance (+openmm) in multiple projects and really appreciate the utility it provides!