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


From: Ray Shan <rshan@...1795...>
Date: Thu, 14 Dec 2017 17:11:02 +0000

Do you mean you don’t want the box size to change?  If yes, you must have use a command called “fix box/relax” - just remove this command.

Ray

On 12/14/17, 5:49 AM, "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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