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@nilmeier, @swails, and I have been discussing ways we need to extend the OpenMM `app` layer's `ffxml` forcefield specification file format to be able to specify multiple protonation/tautomeric states…
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Please add here any bugs you will find while testing our release candidate of 0.41 node version (which will already use Testnet 2.0).
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The [isAccessTokenValid()](https://www.npmjs.com/package/intuit-oauth#helpers) function always returns true if token has `expires_in` greater then 60.
Tried to dig deeper and found that internal `_…
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Multipole translations scale poorly with larger order, L, ~O(L^4), where moments are mixed both between order (l->l') and "index" (m->m'). Things can be sped up using a "Point-and-Shoot" method by com…
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Hi Josh,
As requested this is all I know at the moment.
**ANGULAR MOMENTUM**
*MMD*
water = """
0 1
O 0.000000000 -0.075791844 0.000000
H 0.866811829 0.60…
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This is weird one, but it only shows up when running on more than 1 thread. Here's a an example to reproduce.
xyzfile: watersmall.xyz
keyfile:
```
parameters ./water03.prm
openmp-threads 20
…
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Poltype fails to handle **Z-only** multipole frame. Error message is here
> 1 Traceback (most recent call last):
2 File "/home/liuchw/poltype-latest/PoltypeModules/poltype.py", line 1109, i…
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As per the title, I am running into errors on the CUDA platform when evaluating energies from a force field that contains both an AmoebaMultipoleForce and a NonbondedForce. (As to why I am doing this,…
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I have been considering the use of the RBF interpolation implementation but while it works correctly its extremely slow. Is this a known issue or do I perhaps need to take some special considerations …
f-p-b updated
3 years ago