[gmx-users] Error on Box Length when adding ions (gromacs 4.5.3/Charmm27/Tip3p)
xrules at live.com
Wed Nov 17 21:25:40 CET 2010
> 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.
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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