[gmx-users] Fw: question
masstransfer_2010 at yahoo.com
Tue Feb 2 00:03:47 CET 2016
Hi gmx usrs/team,
I sent this last week and no one replied, I found the link below but this is not working. please help me.
On Thursday, January 28, 2016 11:28 AM, Mass <masstransfer_2010 at yahoo.com> wrote:
Good afternoon gmx user,
I am interested 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 function of time. which option in gmx anaeig would give me entropy for the entire time of my simulation.
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