[gmx-users] Regarding restricting to centre of box, cos theta functions

Dilip H N cy16f01.dilip at nitk.edu.in
Thu Apr 6 20:59:01 CEST 2017

I have ran a md simulation of amino acid with solvent molecules with it.
During simulation run, the molecules (amino acid, solvent molecules) move
around the box, but i don't want the amino acid to move around during the
simulation, want to fix it to centre of box..
1] How can i restrict/fix/keep  only the amino acid molecule in/to the
centre of the box during simulation ..? Is it possible..

2] How can i calculate the cos theta function in gromacs..??
With Best Regards,

Ph.D Student

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