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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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