[gmx-users] g_anaeig Error!

xy21hb xy21hb at 163.com
Fri Apr 10 13:54:40 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 -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?


Thanks and Regards,


More information about the gromacs.org_gmx-users mailing list