On Wed, Mar 07, 2012, lnedialkova.gmail.com wrote:
> I know that the *psi_vs_t* file contains the values of the restrained
> dihedral angle.
>
> Just as a check, I computed the same dihedral angle values using
> *ptraj*and the *mdcrd *file. I am getting similar, but different values
> than what is in * psi_vs_t*. The frequency of output is the same for
> both files,
Try a short run with ntpr=1. There could well be an off-by-one difference in
the coordinates used internally to create the dump_ave file, and the way ptraj
numbers the frames. [Or maybe not, but it's worth checking.]
...dac
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Received on Wed Mar 07 2012 - 15:00:02 PST
