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``` python
In [1]: p = pmd.load_file("./data/tz2.pdb")
In [2]: p.residues
Out[2]:
ResidueList([
…
hainm updated
9 years ago
-
Investigate tunnels from brain.chpc.ac.za:
- Back to BCH
- To other resources at CHPC, including PACS at Typerberg hospital.
-
Dan,
`pytraj` used `Trajin` class in `cpptraj` for its `TrajectoryIterator`. Now I have time to look closer at `DataSet_Coord_TRJ` and find it more interesting.
- it can have multiple trajectories a…
hainm updated
9 years ago
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Hi Jason,
Using parmed from AT 14 and the more recent version 2.2, my results for the C coefficient terms for 12-6-4 potential simulations differed.
When I use AT 14 parmed, I get incorrect C4 terms…
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``` python
parm = chem.load_file("./data/Tc5b.top")
parm.load_coordinates("myfile.rst7")
# what's about
parm.load_coords("myfile.rst7") # more consistent with "parm.coords"
```
hainm updated
9 years ago
-
Add the following users to the ChRIS VM for access to CHPC:
aroos - done
auhlmann - done
fahmed - done
hvsteenbergen - done
jfouche - done
jipser - done
kjames - done
nhorn - done
tngako - done
spless…
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List all tests done.
**TODO**:
- emailing service on brain up?
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# Email setup on brain.chpc.ac.za
## Packages
Basic steps are to remove sendmail, install postfix, and then setup a tunnel from brain -> sun to forward email traffic to the smtp server that is only a…
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I just implemented wraping tleap for pytraj. I think it is good to have some methods in parmed too. Sometimes it's very convenient to have some structure template without explicitly writting leap.in f…
hainm updated
9 years ago
-
from closed PR: #22
hainm updated
9 years ago