[AMBER] cpptraj: dihcovar and projection need trajin to work properly?

From: Thomas Fox <thomas_fox.gmx.net>
Date: Tue, 28 Feb 2017 16:33:54 +0100


   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.


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Received on Tue Feb 28 2017 - 08:00:04 PST
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