On 8/7/14, 2:00 PM, Steven Morgan wrote:
I have installed v5 of GROMACS and am doing simulations on a peptide VPGVG
repeated five times. I am trying to calculate entropy and the eigenvalues of
the covariance matrix to get eigenfrequencies. When I issue the command gmx
covar -f full.trr -s
Hi Steven,
The eigenvalue is the variance of the projection over time. So in stead of
waiting for the bug fix, you can also calculate the projections and get the
eigenvalues from those.
Hope it helps,
Tsjerk
On Aug 7, 2014 10:32 PM, Steven Morgan smor...@brooklyn.cuny.edu wrote:
I have
I have installed v5 of GROMACS and am doing simulations on a peptide VPGVG
repeated five times. I am trying to calculate entropy and the eigenvalues of
the covariance matrix to get eigenfrequencies. When I issue the command gmx
covar -f full.trr -s full.tpr -v -o -mwa (for eigenvalues), I get
