[gmx-users] Subtract structure to a trajectory
jamesresearching at gmail.com
Fri Jul 11 08:56:11 CEST 2014
If no-one can suggest a Gromacs tool, it would be easy to output all the
co-ordinates of the atoms and then calculate (atom position) - (average
structure position) during post-processing. But maybe you know this already.
On 10 July 2014 22:59, Marco Gerolin <marco.gerolin at studenti.unipd.it>
> Dear Gromacs users,
> I have an MD trajectory, and I need to subtract for each atom and each
> frame, the coordinate of an average structure.
> Has Gromacs a tool capable of this?
> Thank you
> Marco Gerolin
> Dipartimento di Scienze Chimiche
> Università degli Studi di Padova
> Via Marzolo 1, 35131
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