Re: [AMBER] Water coordinated with transition metal

From: Ben Roberts <>
Date: Wed, 21 Mar 2012 22:40:50 +1300

Hi Ashwini,

On 21/03/2012, at 10:09 PM, ashwini gupta wrote:

> However, when i prepare the prmtop file and inpcrd file for further MD
> simulation, should i name that particular water molecule as MOH or should i
> let leap solvate the system.

Is it not named as MOH already in the PDB file produced by MCPB?

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Received on Wed Mar 21 2012 - 03:00:02 PDT
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