Created
June 30, 2012 09:49
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gromacsEnergies.R
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| gromacsPlots<-function(charmm27,amber03,amber99,charm77pot,maina="Gromacs energies",png.name){ | |
| charmm27<-read.table(charmm27,skip=21) | |
| amber03<-read.table(amber03,skip=21) | |
| amber99<-read.table(amber99,skip=21) | |
| charmmpot<-read.table(charm77pot,skip=19) | |
| png(png.name) | |
| par(mar = c(7, 4, 4, 2) + 0.1) | |
| plot(amber03[,1],amber03[,4],type="l",ylim=c(-50000,25000),xlim=c(0,400),lwd=2,col="darkblue",main=maina,xlab="Steps",ylab="Energy") | |
| lines(amber03[,1],amber03[,3],lwd=2,col="magenta4") | |
| lines(amber03[,1],amber03[,2],lwd=2,col="darkgreen") | |
| lines(amber99[,1],amber99[,2],lwd=2,col="green2") | |
| lines(amber99[,1],amber99[,4],lwd=2,col="blue2") | |
| lines(amber99[,1],amber99[,3],lwd=2,col="magenta2") | |
| lines(charmm27[,1],charmm27[,2],lwd=2,col="lightgreen") | |
| lines(charmmpot[,1],charmmpot[,2],lwd=2,col="lightblue") | |
| lines(charmm27[,1],charmm27[,3],lwd=2,col="lightpink") | |
| legend("topright",c("bond","angle","potential"),fill=c("green3","magenta3","blue3")) | |
| dev.off() | |
| } |
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