Re: [AMBER] Implicit water for MD studies

From: Jason Swails <>
Date: Fri, 1 May 2015 10:20:52 -0400

On Fri, May 1, 2015 at 9:17 AM, Shreeramesh <> wrote:

> Dear All,
> I want to do MD for a single oranic molecule using IMPLICIT water. In
> tleap, I have not buit solvated box and I got the following error
> Error: Box parameters not found in inpcrd file!

​This occurs because you are asking for a periodic boundary simulation in
your sander input file.

> Can you please help me to do MD using implicit water?

​Fix your input file to use a GB model. Part of the first tutorial walks
through how to run a simulation in implicit solvent. See here:

​Note there are better GB models to use than igb=1 (in particular, igb=8 is
a much better model), but the tutorial does show the general process of
setting up an implicit solvent calculation.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri May 01 2015 - 07:30:02 PDT
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