Re: re-centering the molecule while restarting the run

From: Dawid das (
Date: Fri Apr 13 2018 - 15:18:06 CDT


I'm not sure whether I understand correctly but I guess either editconf or
trjconv is what you need.

Best wishes,

2018-04-13 20:27 GMT+02:00 Dhiraj Srivastava <>:

> 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

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