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Hi,
I am trying to install sire by ./compile_sire
Everything goes perfectly till the last seconds of installation when it says:
```
force copying files from /home/steboss/sire.app/pkgs/sire-2015.0.0…
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I'm hoping to converge some density (water, organic solvents) calculations to 4 or 5 decimal places. However, I'm finding that my density estimates have a timestep dependence of 1E-3 g / mL (TIP3P) o…
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```
Application Version: 5.1.6
SVN Revision Number: 1673
Compile Date: Sat, 10 May 2008
Operating System:Windows XP Professional 2002
This is a continuation of a discussion (see "Molecular weight an…
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```
Application Version: 5.1.6
SVN Revision Number: 1673
Compile Date: Sat, 10 May 2008
Operating System:Windows XP Professional 2002
This is a continuation of a discussion (see "Molecular weight an…
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- [x] @jchodera: both assaytools and assaytools-dev are named "development snapshot" in their description
- [x] @danielparton one of either `clusterutils` or `cluster-utils` is old and should be remov…
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Let us document some key words for JuliaQuantum projects. Comment below if anything is missing or categorized badly or improper. Features have been implemented should also documented here. Details ca…
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From the discussions on Julia-dev, I can see that there have already been some codes for quantum stuffs. It seems to me that all of these codes are just small chunks so that we can easily rewrite and …
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```
Hi, as Lukas mentioned I will be working full time on OpenMP in FDS for the next six
months at the Jülich Supercomputing Centre.
I am trying to get the verifications to run as I write this. I had…
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Have you guys tried using other estimators for the statistical inefficiency / integrated autocorrelation time? I looked around a little bit -- there are a quite a few ways of doing it. There is some e…
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We have two objects, `Simulator` and `Simulation`, which have very similar names and very different purposes. I think that will be terribly confusing for users. In addition, we have a `Calculation` cl…