> > There was a bug in an early 4.0.x feature that box vectors were not properly > written to .pdb files (CRYST line), but this was obviously fixed months, if > not > a year or more, ago. Gromacs tools are expected to handle numerous file > types > effortlessly, so using .gro is certainly not required. If you have direct > evidence that some tool has written or interpreted the box incorrectly, then > please file a bugzilla, but otherwise something else likely went wrong. > > -Justin
well I will check a bit more and submit it to bugzila as there is no cryst line if you write a pdb with genion .. so that might be the root cause to my problems.
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