# Time dependent configurational entropy of a protein

**URL:** <https://gromacs.bioexcel.eu/t/time-dependent-configurational-entropy-of-a-protein/7359>\
**Category:** User discussions\
**Tags:** manual\
**Created:** [October 10, 2023, 5:05am UTC](https://gromacs.bioexcel.eu/t/time-dependent-configurational-entropy-of-a-protein/7359 "2023-10-10T05:05:07Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![Rabiul](https://avatars.discourse-cdn.com/v4/letter/r/c0e974/32.png) [@Rabiul](https://gromacs.bioexcel.eu/u/Rabiul)\
**Post date:** [October 10, 2023, 5:05am UTC](https://gromacs.bioexcel.eu/t/time-dependent-configurational-entropy-of-a-protein/7359/1 "2023-10-10T05:05:07Z")

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GROMACS version:5.1.4  
GROMACS modification: No  
How can I calculate time dependent configurational entropy of a protein along full trajectory?

I have used the following command:

#Covariance Analysis

gmx covar -f file\_name.trr -s production.gro -o eig\_heav\_atom.xvg -v eig\_heav\_atom.trr -ascii eig\_heav\_atom.dat

#eigenvector analysis

gmx anaeig -f file\_name.trr -v eig\_heav\_atom.trr -entropy -temp 300K -s production.gro -n protein.ndx -comp eig\_comp.xvg -b 0 -e 2000

But I got the following results…  
The Entropy due to the Schlitter formula is NaN J/mol K  
The Entropy due to the Quasi Harmonic approximation is 19252.4 J/mol K

Please help me so that I can get the entropy value for Schlitter’s formula.

Thank you  
Rabiul Gazi  
email: 519cy1029@nitrkl.ac.in  
Department of Chemistry, NIT Rourkel  
India