What version of cpptraj are you using? The 'ref' keyword for
'distance' is currently only available in the GitHub version of
cpptraj.
-Dan
On Tue, Sep 26, 2017 at 12:41 PM, George Tzotzos <gtzotzos.me.com> wrote:
> I’m trying to compute the distance between the centres of mass of two helices using a PDB file as reference.
> My input file is:
>
> parm complex_solv.modO.prmtop
> parm subA.pdb [Xray]
> trajin cmplx.pH_5.60ns.nc
> reference subA.pdb parm [Xray]
> distance ToXray ref [Xray] :103-117.CA :82-92.CA out DIST.agr
> run
>
> I get the following error:
>
> [distance ToXray ref [Xray] :103-117.CA :82-92.CA out DIST.agr]
> DISTANCE: :103-117.CA to :82-92.CA, center of mass.
> Error: [distance] Not all arguments handled: [ ref [Xray] ]
>
>
> I thought the first mask refers to the reference and the second to the trajectory. I’d be grateful for any suggestions regarding these errors.
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--
-------------------------
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 Tue Sep 26 2017 - 10:00:02 PDT
