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cut off initial 10% of trajectory during analysis
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ajaymur91 committed Jan 5, 2022
1 parent 3c49efe commit bea4852
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion calc_FE.sh
Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,7 @@ EOF
L=$(sed "2,500d" Colvar.data | wc -l)
NL=$(echo "$i*$L/10" | bc)
kT=$(echo "$TEMPERATURE*2.479/298.15" | bc -l)
sed "2,5000d" Colvar.data | head -n $NL | awk 'NR%10==1' > BIAS2
sed "2,50000d" Colvar.data | head -n $NL | awk 'NR%10==1' > BIAS2
Time=$(printf %.1f $(tail -n 1 BIAS2 | awk '{print $1/1000}'))
echo $(wc -l BIAS2)
cat opes.dat | plumed driver --noatoms --plumed /dev/stdin --kt $kT
Expand Down Expand Up @@ -156,6 +156,7 @@ lines(x2,F2 - LMM2$minima[1],lty=2,lwd=3)
}
#text(0.77,18,"Upper\nWall",pos=2,cex=2,col="blue")
polygon(c(0.655,0.77,0.77,0.655),c(22,22,16,16),border=FALSE,col="white")
text(0.71,20,"Upper\nWall",pos=1,cex=2,col="blue")
text(0.42,21,"Time (ns)",pos=1,cex=2,col="red")
#text(0.14,-7,"TEMP K",pos=4,cex=2,col="red")
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