Differences

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--- exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:39] – mwatkins
+++ exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:45] – mwatkins
@@ Line 69: / Line 69: @@
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-Now we can start to equilibriate the system in MD
+Now we can start to equilibriate the system in MD. Make a new input file as follows, and run it in the same directory (or tell it where the restart file from the minimization is)
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@@ Line 137: / Line 137: @@
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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.
+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.
+(This exercise is heavily based on material I-Feng William Kuo (Lawrence Livermore National Laboratory) presented at previous CP2K workshops)