[gmx-users] g_anaeig Error!

[xy21hb]

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 -nom

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.
----------------------------I would think -nom gives non-mass-weighted eigenvalues, but it seems not.Could someone help me with this?

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Thanks and Regards,


Yao