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Re: [lammps-users] minimize coordinates only
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Re: [lammps-users] minimize coordinates only


From: Stefan Paquay <stefanpaquay@...24...>
Date: Thu, 14 Dec 2017 15:24:50 +0100

I don't understand the question completely. How can the coordinates be optimized if the unit cell is fixed? Do you want to optimize the atoms only along the unit vectors? If so, fix lineforce might help but I'm not sure.

On Thu, Dec 14, 2017 at 2:49 PM, Adriano Santana Sanchez <adriano.santanasanchez@...5443...> wrote:

 Dear all,

 I am trying to minimize (cg) a slab of SPC/E water (p p f) so that the unit cell vectors remain fixed but only

 the coordinates are optimized. At the moment whenever I optimize my system the cell vectors are changing.

 Is there a way to optimize just the coordinates?.

 Thanks,
 Adriano






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