[gmx-users] Fatal error during entropy calculation using g_anaeig

[bipin singh]

Hi 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.


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Thanks and Regards,
Bipin Singh