re-centering the molecule while restarting the run

From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Fri Apr 13 2018 - 13:27:30 CDT

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Hi all
       is it possible to recentre the molecule while restarting the
simulation? I am doing my MD simulation in NPT ensemble and molecule is
moving significantly. before starting my steered MD simulation, I want to
re-centre the molecule in the water box. is it possible?

Thanks
Dhiraj

• Next message: Dawid das: "Re: re-centering the molecule while restarting the run"
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