Hi,
On Tue, Oct 3, 2017 at 2:42 PM, George Tzotzos <gtzotzos.me.com> wrote:
> vectormath vec1 v1 vec2 v2 dotangle out dotproduct.dat name acos(|V1|*|V2|)
>
> Where v1 and v2 are masks of the type :res_start-res_end
The 'vec1' and 'vec2' keywords are for specifying previously
calculated or read in vector data sets. So you could for example
create the vector data beforehand with the 'vector' command:
vector VA :1 :10
vector VB :11 :20
vectormath vec1 VA vec2 VB out vec.dat dotangle
Hope this helps,
-Dan
PS - Out of curiosity, where does it say that v1 and v2 should be
masks? That's incorrect and I need to fix it.
>
> I’d like to use the corresponding vectors of an X-ray structure as a reference doing something. I’ve tried various permutations using something like
>
> parm solv.prmtop
> parm X-ray.pdb
> trajin traj.nc
> reference X-ray.pdb parm X-ray.pdb [A]
>
> and then vectormath to no avail.
>
> I’d be grateful for any suggestions
>
> George
>
>
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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 Wed Oct 04 2017 - 10:00:03 PDT
