[gmx-users] pulling in opposite direction

[Justin Lemkul]

On 10/12/18 3:23 AM, Rakesh Mishra wrote:
> Dear Justin .
>
> Thanks for your response. And yes of course google is  best friend for all.
>
> "distance" method requires Y/N, whereas the "direction" method requires
> a vector."
> But , "direction" method (where vector needs to define ) also gives the
> same result
> as we obtain the result in case of  geometry define as "distance" (where we
> do not define vector).
>
> Just please tell me  (in case of pull_geometry = direction) , what is the
> difference between
> following below two conditions.
>
> pull_coord1_vec             = 1 0 0
> pull_coord1_dim             = Y N N
> &
> pull_coord1_vec             = 1 0 0
> pull_coord1_dim             = N N Y

There is no difference except for the geometry type being used.

> and vector can be 0/1 or may be decimal number like 0.2 , 0.5 3tc.
> Hoping for your precious response

You can specify any vector through space, but as the documentation says, 
grompp normalizes the vector.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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