[gmx-users] mwa error in g_anaeig

[Shubhangi Gupta]

Hello all

      I want to calculate quasi harmonic entropy. For that, I am using the
commands

*g_covar -f file.xtc -s file.tpr -n index.ndx -ref -mwa *

group C-alpha
followed by

*g_anaeig -v eigenvec.trr -entropy -temp 300*

When I execute the g_anaeig command, I get an error

Fatal error:
*Can not calculate entropies from mass-weighted eigenvalues, redo the
analysis without mass-weighting*

I want the covariance analysis to be mass-weighted. Can someone help?

Thanks

Regards,
Shubhangi Gupta
PhD Research Scholar (YUS lab)
Dept of Chemistry
Indian Institute of Technology Bombay
Powai, Mumbai-400076.

Mob: +91 9594229609
e-mail ID: ignahbuhs.gupta6 at gmail.com
               shubhangi_gupta at iitb.ac.in <144033008 at iitb.ac.in>