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rmcgibbo / openmm-webbuilder

JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.
http://builder.openmm.org
GNU General Public License v3.0
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Add SWM4-NDP water model (OpenMM 5.2) #11

Open rmcgibbo opened 11 years ago

rmcgibbo commented 11 years ago

@peastman -- should I add an SWN4-NDP to the water dropdown menu? I'm not really to familiar with it, but I saw that the forcefield was added to the app.

peastman commented 11 years ago

Yes, that would be good (once 5.2 is released, of course). When using this water model (or any other water model that involves extra particles, such as TIP4P-Ew or TIP5P), the script should also create a Modeller and call addExtraParticles() to add in the extra particles. Also, this water model should only be used with a DrudeLangevinIntegrator or DrudeSCFIntegrator.

rmcgibbo commented 11 years ago

kk. I'll leave this be until the 5.2 release.