exercises:2015_cecam_tutorial:forcefields
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| exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:42] – mwatkins | exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:45] – mwatkins | ||
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| We take the coordinates from previous minimization run using the external restart option in CP2K. Hopefully this works for you and you can explore the MD facilities in the code. You'd need to equilibriate for quite some ns before starting production, maybe including some NPT to make sure the box size is correct. | We take the coordinates from previous minimization run using the external restart option in CP2K. Hopefully this works for you and you can explore the MD facilities in the code. You'd need to equilibriate for quite some ns before starting production, maybe including some NPT to make sure the box size is correct. | ||
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| + | (This exercise is heavily based on material I-Feng William Kuo (Lawrence Livermore National Laboratory) presented at previous CP2K workshops) | ||
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exercises/2015_cecam_tutorial/forcefields.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1