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Hi everybody,
I had some problems in running a free energy calculation with the latest commit of Sire/devel.
The first problem deals with the CentreOfGeometry:
```
Starting /home/steboss/sire.a…
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Hello,
I have just installed GROMACS with the intention to use the MDPOW package. I am going through the tutorial for MDPOW and am running into the following error:
"
```
gromacs.run : INFO …
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Think about possible ways of simulating garments.
**Edit**: I copied here the todo bullet points so that GitHub can track then in the project kanban:
### Básicas
* [x] Hacer una camiseta
* [x…
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What do you think about the idea of create a repository of .mdp files? It may be very helpful.
Maybe not the ones we are using right now. I don't have many in hand as I'm not doing many simulations t…
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```nim
import httpclient, os, streams, xmltree, parsexml, xmlparser
proc getFeed(): StringStream =
var client = newHttpClient()
newStringStream(client.getContent("http://stackexchange.co…
dom96 updated
6 years ago
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Should run 10x faster.
cc: @lungd @raminmh
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I recently looked at [lib/include/include/calc_distances.h](https://github.com/MDAnalysis/mdanalysis/blob/develop/package/MDAnalysis/lib/include/calc_distances.h) and I wonder if we are treating tricl…
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In the supplemental to the publication there are numerous filters applied to the reads is it possible to dump these filtered reads to a bam?
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Hi,
I have been trying to figure out how to use AMDForceGroupIntegrator in OpenMM. I have been getting the below error.
Do I need to combine AMDForceGroupIntegrator with Langevin Integrator to …
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https://gist.github.com/idontgetoutmuch/597bcbe396a2598887542d35671fc72e