From: David A Case <>
Date: Thu, 11 Apr 2019 10:06:11 -0400

On Thu, Apr 11, 2019, Bouthe´na KERKENI wrote:

>I have 200 water molecules forming a Layer, and one organic molecule
>propylene that is on top of this layer. I hvae the XYZ coordinates.
>1) Please would you give a hint on how to creatae the PDB, to be able
>to create PRMTOP an INPCRD, certainly I need to provide framed for the

The answer depends on what file format the XYZ coordinates are in. But
the openBabel program (along with many other tools) will convert lots of
formats into PDB-format.

>2) I need to minimise and do MD by fixing the LAYER, can I perform NON
>periodic calculations (ntb=0)?

I don't see why not...give it a try, and see if you are satisfied with
the results.


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Received on Thu Apr 11 2019 - 07:30:03 PDT
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