On Thu, Feb 9, 2017 at 5:20 PM, Thakur, Abhishek <axt651.miami.edu> wrote:
> crdaction cpu-gpu-trajectories matrix covar \
> name cpu-gpu-covar :1-36&!.H=
>
> runanalysis modes name Evecs trajout cpu-gpu-mode1.nc \
> pcmin -100 pcmax 100 tmode 1 trajoutmask :1-344&!.H= trajoutfmt netcdf
Whenever you are working with eigenvectors calculated from a subset of
atoms, you must specify the same subset of atoms whenever you work
with those eigenvectors. In other words, the 'trajoutmask' you use in
'modes trajout' should be the same as the one you specify for the
'matrix' command.
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon Feb 13 2017 - 12:30:03 PST
