[gmx-users] question

Mass masstransfer_2010 at yahoo.com
Wed Jan 27 23:31:30 CET 2016


Good afternoon gmx user,
I am intereted to have entropy of a protein in bulk and adsorbed at an interface. here is what i am doing
gmx covar -f traj.xtc -s md.tpr
when asked I select protein two times
1) select " protein"
2) select " protein"

then I do 
gmx anaeig  -f traj.xtc -s md.tpr -v eigenvec.trr -entropy 

But this gives me a value, I need to plot entropy as a fuction of time. which option in  gmx anaeig would give me entropy for the entire time of my simulation. 

Greetings

Mass



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