Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
https://gromacswrapper.readthedocs.org
GNU General Public License v3.0
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sorry, how can I re-open an old issue? #126

Closed lanselibai closed 6 years ago

lanselibai commented 6 years ago

I try to open an old issue, but it seems that I do not have the authority. Sorry I post it here as well.

https://github.com/Becksteinlab/GromacsWrapper/issues/125

If I comment on an old issue, can @orbeckst still see it?


Hi @orbeckst , I am not sure if I did it correctly.

I used

import gromacs.formats
xpm = gromacs.formats.XPM("./ss.xpm")
print xpm.array[0, 1]

So this should output the first time and the second residue. But what I got is Coil while it is G in the ss.xpm file, which should be 3-Helix. The file is here

orbeckst commented 6 years ago

I reopened #125 .

I also see comments on closed issues.