[gmx-users] trjconv -fit rot+trans before a pbc? safe way to rotate a trajectory?

[Roland Schulz]

2011/1/10 Camilo Andrés Jimenez Cruz <camilo.jimenezc at gmail.com>

> Hi list!
>
> it has been discussed in other posts the inconvenience of PBCing after
> rotating (see example:
> http://oldwww.gromacs.org/pipermail/gmx-developers/2009-November/003754.html),
> I just want to know what is the state of this problem and if somebody has
> found a satisfying solution.
>
> I also wonder if it has been considered the idea of doing PBC  *at the same
> time* that the rotation is made, In my view, this would fix the problem. no?
>
No. At the same time doesn't make sense. You need one reference frame to do
PBC. And it can't be rotated. In most cases (I give one example in the mail
you linked where this is not the case) you can do first PBC and than fit.

Roland

>
>

> Thanks!
>
> --
> Camilo Andrés Jiménez Cruz
>
>
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