[gmx-users] g_covar with individual masses

Justin Lemkul jalemkul at vt.edu
Mon Apr 15 12:12:03 CEST 2013

On 4/15/13 5:17 AM, Sebastian Waltz wrote:
> Dear Gromacs users,
> I want to calculate the covariance matrix of the center of
> mass coordinates of non standard residues. Since I want to
> do it mass weighted I need to give the center of mass
> masses. From which file does g_covar read the masses?

The only file g_covar reads that stores mass information is the .tpr file.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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