Re: [AMBER] Implicit water for MD studies

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 4 May 2015 08:41:59 -0400

On Mon, May 4, 2015 at 5:58 AM, Debayan Chakraborty <debayan.ch.gmail.com>
wrote:

> I think you should check your amber input files. Why is it ntb set to 1 in
> heat.in ? It should always be set to zero for implicit solvent simulations
> !
>

‚ÄčThis is good advice. I highly recommend checking your input files before
using them. Not only does ntb need to be set to 0, but igb needs to be set
to the appropriate GB model for your study.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon May 04 2015 - 06:00:04 PDT
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