Density-dependent potential

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Nicholas Schafer
Posts: 26
Joined: Thu Jul 19, 2012 4:24 pm

Re: Density-dependent potential

Post by Nicholas Schafer » Tue Jul 25, 2017 8:10 am

You are right, the CustomCompoundBondForce seems to not like my implementation even for small systems, though I'm not quite sure why.

Would the easiest way to write the plugin be by analogy to the CustomGBForce code? If so, do you think that it would be a fairly straightforward analogy or are there fundamental issues lurking there that I wouldn't be anticipating? I know that it sounds like I'm asking you to be something of a mind reader, but really I juts want your opinion about how difficult it would be.

Thanks much,
Nick

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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: Density-dependent potential

Post by Peter Eastman » Tue Jul 25, 2017 1:49 pm

You might be better off looking at the GBSAOBCForce code. CustomGBForce is very general, which make the code for it very complicated. And of course you can start from the example plugin at https://github.com/peastman/openmmexampleplugin. That will give you the general structure for the plugin.

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web design
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Joined: Fri Aug 18, 2017 12:43 pm

Re: Density-dependent potential

Post by web design » Fri Aug 18, 2017 1:28 pm

Thank you for the info

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