mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

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Open mattwthompson opened 4 years ago

mattwthompson commented 4 years ago

13

mattwthompson commented 4 years ago

This is what I get when I run it (takes maybe a half hour on rahman): https://gist.github.com/47105b78d41030ab0d96f4d509bfec81

mattwthompson commented 4 years ago

@ptc2ug may like seeing this 🙂

mattwthompson commented 4 years ago

I could use some eyes on the XMLs, they seem to accurately reproduce the reference I used (http://www1.lsbu.ac.uk/water/water_models.html#back1) but the RDFs are somewhat objectionable.

rsdefever commented 4 years ago

Thanks @rmatsum836. One other thing. The SPC/E link in the water-models example is dead.

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