VMD-L Mailing List
From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Nov 16 2016 - 07:54:39 CST
This is a reminder that there is a faster alternative to pbc wrap from the
PBCTools plugin, in the form of qwrap:
It has improved since the last time I mentioned it on this list,
specifically, you can now restrict the wrapping to a given selection, as in
(my personal favorite):
qwrap sel "not protein" center protein
Thanks to a contribution by Giacomo Fiorin, wrapping can also be done based
on VMD fragments.
Qwrap is written in C and is relatively simple-minded, hence the speed. The
main limitation with respect to pbc wrap is the treatment of orthorhombic
cells only - however that can change in the future.
As usual, feedback is welcome.