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A 1D function that serves a interpolated structure factor S(Q,E,f) versus some parameter f.
This structure factor is constructed from a discrete set of {S(Q,E,f_i)} structure factors.
The showcase is…
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Hi,
I am running a ForceBalance optimization with 369 tip4p water molecules with a custom non-bonded force and:
liquid_eq_steps 50000
liquid_md_steps 500000
gas_eq_steps 50000
gas_md_steps 500000
liqu…
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Dear Prof. Mobley,
I run a TI analysis with AMBER and I installed and I am trying to use your alchemical_analysis.py script for the example that comes with the with it, from the sampes/amber director…
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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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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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```
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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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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- [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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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…