] add https://github.com/m3g/CKP
and then
using CKP
*This is a Julia package, so install Julia first, from: http://julialang.org.
If this is your first time using Julia, the two steps above may take a while, since all dependencies will be automatically installed.
mdinput = CKP.MDInput()
trajectory = CKP.md()
CKP.write(mdinput,trajectory,"md.CKP")
mdinput, trajectory = CKP.read("md.CKP")
mdinput = CKP.MDInput(kavg_target=0.5)
trajectory = CKP.md(mdinput)
CKP.animate(mdinput,trajectory,"animation.gif)
input = CKP.SIRDInput()
trajectory = CKP.sird(input)
input = CKP.SIRDInput(kc=0.8)
trajectory = CKP.sird(input)
CKP.plotsird(input,trajectory,"sird.pdf)
sirdinput, sirdtraj = CKP.fit(mdtrajectory)
where mdtrajectory
is a trajectory obtained with CKP.md
.
CKP.plotfit(mdinput,mdtraj,sirdinput,sirdtraj,"fitplot.pdf")
mdinput = CKP.MDInput()
CKP.plotU(mdinput,"energy.pdf")