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## When attempting to execute viewNMDinVMD() on Windows:
In [3]: viewNMDinVMD('p38_anm.nmd')
'C:\Program' is not recognized as an internal or external command,
operable program or batch file.
The de…
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Since the CHARMM forcefield only specified patch/residue compatibility with (barely) human-readable comments (see https://github.com/choderalab/openmm-forcefields/pull/1#issuecomment-283505234), we pl…
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We already had this one, but it's not really gone. We currently don't know how to reproduce this one reliably. It is almost certainly data related and happens if an admin gets a list, like a `GET` req…
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Is there a way to make `modeller.addHydrogens` reproducible?
I am trying to calculate hydrogen bonds using MDTraj. In order to do that, I need a protonated PDB structure. I tried using OpenMM to a…
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Client Side detail subsection of log:
A detailed walkthrough of the error, its code path and all known details is as follows:
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This is a strange one, and difficult to pin down. A caveat: I'm still using OpenMM 7.0.1 right now, so I may be raising an issue that's already fixed (that would be great, if so).
My application in…
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```
from htmd import *
m = Molecule('2HBA')
m.filter('(protein and chain A) or waters within 5 of (protein and chain A)')
pm = proteinPrepare(m) # protonation, side chain optimization
pm = a…
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Hi Chris
Gitter is down atm (and github very slow) so I use an issue to write down stuff, hope thats ok.
1) The idea of multiscalemodels is brilliant. Your approach made it so much more general too.…
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I went through all (most?) the experiements about movement of proteins along mictotubule in
tea2 delete.
So, in
PMID:12034771 behrans
Tea1p is transported from the nucleus to the cell ends on t…
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### Expected behaviour
Frechet distance should work with 2D numpy arrays as it works with 3D numpy arrays
### Actual behaviour
Frechet distance is returning larger value for 2D numpy arrays
##…