wrapping in NVT

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

    wrapAll off

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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