From: Abhishek TYAGI (atyagiaa_at_connect.ust.hk)
Date: Tue Jul 21 2015 - 22:59:52 CDT
I am trying to simulate water and NaCl on top of graphene sheet. While performing equilibrium (NVT) I faced following problems:
1. wrapall on
The graphene sheet moves to the next grid at the top
2. wrapWater on
The ions moves out of the box
The graphene sheet is fixed and restrained. I tried different combinations of wrapping during equilibrium run, but still ions are moving out of the box.
Could you please suggest me, how to solve this.
Thanks in advance
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