Ah, just realized the follwoing: if I read in a single frame, cpptraj runs
through, but the covariance matrix consists of all zeros.
I seemingly need the same number of frames in trajin as are in the dihedral
data set.
Best,
Th.
Gesendet: Dienstag, 28. Februar 2017 um 16:33 Uhr
Von: "Thomas Fox" <thomas_fox.gmx.net>
An: amber.ambermd.org
Betreff: [AMBER] cpptraj: dihcovar and projection need trajin to work
properly?
Hi,
I found a cpptraj behavior that I think is at least unintuitive:
From a previous cpptraj run, I have a data set of dihedrals which I would
like to further process in a separate cpptraj run.
So I use the "readdata" and "dataset mode torsion" commands followed by
"matrix dihcovar dihedrals".
However, unless I have read in a structure with trajin before (a single
frame is enough, no matter how large my data set is),
the size of the resulting matrix is 0.
I find this weird, as I dont need the parm or trajin info - I exclusively
work on the data set I got from readdata.
The same is true for the projection command...
Ah, and this occurs both with Amber16 cpptraj and with the (current?)
cpptraj (it says version V17.00b) I got from github.
I have attached my cpptraj input file as well as the dihedral data file and
the output files for the two cases.
Best,
Th.
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Received on Tue Feb 28 2017 - 08:00:04 PST
