[gmx-users] how could have integrated structure after sa.
Mark.Abraham at anu.edu.au
Wed Mar 11 08:27:51 CET 2009
Homa Azizian wrote:
> 1- Is it possible to change the pbc condition from xyz(default) to
> after finishing the annealing, in order to reach an integrated sturcture
> instead of wraped one?
> 2- What command should I execute? is fixed by trjconv?
> 3-It is probably a simple question, in MD we have also PBC set to xyz but
> the final structure is not wraped, what is the resean?
For both this query and your next one, I think the information here
http://wiki.gromacs.org/index.php/Periodic_Boundary_Conditions will help
you understand that things are probably fine, and that you may need
suitable application of trjconv to make them suit your visual requirements.
More information about the gromacs.org_gmx-users