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Make SHAKE user friendly #4

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danielhollas opened this issue Jan 6, 2015 · 0 comments
Open

Make SHAKE user friendly #4

danielhollas opened this issue Jan 6, 2015 · 0 comments
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enhancement
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Version 1.1

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@danielhollas
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danielhollas commented Jan 6, 2015 •
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Automatically determine bonds to hydrogens and water
Do some rigorous testing: see p. 416 in Understanding mol. simulations
Leave this probably to the next version, it requires coupling to global NHC, which is not well tested
@danielhollas danielhollas added this to the Version 1.1 milestone Jan 6, 2015
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