[gmx-users] how could have integrated structure after sa.

Homa Azizian hazizian at razi.tums.ac.ir
Wed Mar 11 07:53:51 CET 2009


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?

Thank's for replying. 
Tehran University of Medical Sciences

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