How to get cell information from within calcforces in TclForces

From: Salvatore Mario Cosseddu (
Date: Fri Feb 08 2013 - 17:35:52 CST

Dear All,

I need to restrain a small number of atoms with respect to the center of
mass of a protein. From the manual and the tutorials, I understood the
best approach is TclForces. I prepared the tcl function and it works
fine, but now I'd like to include the periodic boundary conditions,
since the protein position is not constrained, and it can, eventually,
reach the boundaries during the simulation. I'm working in the NpT, is
there any way to get the size of the box at each time step within the
calcforces proc?

Many thanks and regards

Salvatore Cosseddu
PhD student
Centre for Scientific Computing and School of Engineering
University of Warwick
Coventry CV4 7AL
United Kingdom

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