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# Solvation models
Electrostatic and solvation models can be roughly divided into two classes (Warshel, 2006; Roux 1999; Ren, 2012) explicit solvent models that treat the solvent in atomic detail and…
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Specifically:
- sundials (see closed issues #29678, #29851): ODE/DAE solver often used in chemistry simulations
- cantera (see closed issue #29852): combustion thermodynamics & kinetics engine
- groma…
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Your case study represents a useful and interesting example of reproducibility in applied scientific research, and we value this contribution relating to ActivePages very much. The Narrative is extre…
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Thanks for squashing the bug I mentioned last week with "analysis_funcs". No problems there now.
New error. When I go to "General Conf" and click "Coalescent simulator?" checkbox I get:
Warning: …
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This paper from 2013 outlines that the equipartition theorem is violated in molecular dynamics simulations with periodic boundary conditions if the center of mass (COM) is conserved if there are no fl…
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We still need a `README.md` that describes what these files are and how to use them.
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I'm attempting to compile the code. I get the following error:
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```
gcc -pthread -shared -Wl,-z,relro build/temp.linux-x86_64-2.7/src/internal_born.o build/temp.linux-x86_64-2.7/src/framework_bo…
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When implementing the `yt` reader we realized the following issue:
Particle-only readers quite often need statistical information about the position (box) the particles live in. This is bad, because …
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This ticket is blocked by :
- [X] [TRAC5401](http://trac.mantidproject.org/mantid/ticket/5401)
Sassena (http://www.sassena.org/) calculates neutron and xray scattering intensities from all-atomic mo…
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That's the problem
I am running a simulation of ligand in cyclohexane, on CUDA, with latest Sire
in the configuration file I have:
```
cutofftype = cutoffperiodic
```
and it works fine
I am perf…