[gmx-users] g_anaeig Error!

xy21hb xy21hb at 163.com
Fri Apr 10 14:55:50 CEST 2015

Dear all,

I am trying to calculate entropy using g_anaeig (Gromacs version 5.0.1),
after using g_nmeig to calculate eigenvectors and eigenvalues (after
computing hessian matrix):

g_nmeig_mpi -f hessian.mtx -s run.tpr -m

g_anaeig_mpi -v eigenvec.trr -entropy

But I am getting the following error:
Fatal error:
Can not calculate entropies from mass-weighted eigenvalues, redo the
analysis without mass-weighting.


Actually no matter I use -m or  -nom, it gives the same error.
I wonder what the correct way of calculating entropy is.
Could someone help me with this?


Thanks and Regards,


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