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<br>> <br>> There was a bug in an early 4.0.x feature that box vectors were not properly <br>> written to .pdb files (CRYST line), but this was obviously fixed months, if not <br>> a year or more, ago. Gromacs tools are expected to handle numerous file types <br>> effortlessly, so using .gro is certainly not required. If you have direct <br>> evidence that some tool has written or interpreted the box incorrectly, then <br>> please file a bugzilla, but otherwise something else likely went wrong.<br>> <br>> -Justin<br><br>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. <br> </body>
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