-
should have this method too?
``` python
In [9]: p = pmd.load_file("./data/Tc5b.top")
In [10]: df = p.to_dataframe()
```
like
``` python
df.charge.value = new_value
df.mass.values = new_mass
new_p =…
hainm updated
9 years ago
-
```
Upgrade to DataNucleus 2.0
```
Original issue reported on code.google.com by `max%oizo.biz@gtempaccount.com` on 30 Jul 2009 at 4:17
- Blocking: #142, #178, #181
-
```
Upgrade to DataNucleus 2.0
```
Original issue reported on code.google.com by `max%oizo.biz@gtempaccount.com` on 30 Jul 2009 at 4:17
- Blocking: #142, #178, #181
-
so that it matches the size of the intensity sensor and time graph sensor.
-
since b-factor is commonly used, what do you think about pdb.bfactors.
if you think it's ok, I can PR (just let me know which class is the best to put this info) or add it yourself.
``` python
@prop…
hainm updated
9 years ago
-
During the Bending Light code review, @jessegreenberg pointed out several lines in Bending Light where there was a mismatch between the string key and the var declared in the require statement. For i…
-
Most mol2 files include atomic partial charges. It would be awesome to use the potentials defined by the file rather than residue-based charges, e.g.:
```
1 O -3.9862 -0.0915 -0.4753 O…
-
It looks like `ambermini15` is building, but running `antechamber -h` must return a failure or something.
From [Jenkins](https://jenkins.choderalab.org/job/conda-omnia-release-linux-vagrant/140/conso…
-
From https://github.com/phetsims/bending-light/issues/193
Many of our simulations have a drag and drop capability where the user drags something from a toolbox/bucket/carousel into the play area, and…
-
See pandegroup/openmm#1281