[gmx-users] Density calculation
Md. Imrul Reza Shishir
imrul.reza.shishir at gmail.com
Wed Apr 12 03:27:06 CEST 2017
I want to calculate the density of cellulose fibril. My simulation system
is cellulose in a box of water and ions.
If i apply "gmx energy" after NPT simulation then i will get density of
total system which is lower than what expected because of water.
"gmx energy -f *.edr -s *.tpr -o density.xvg " select the group density
If i use "gmx density", i get the density distribution along a axis.
"gmx density -f *.xtc -s *.tpr -o density.xvg " select the group of atom
So, how i will get the density of selected group as an average of time
period or distribution.
Thanks in advance.
*Md Imrul Reza Shishir*
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