Re: [AMBER] Problem calculating energies using cpptraj and sander API

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 12 Feb 2018 22:31:23 -0500

On Mon, Feb 12, 2018 at 5:16 PM, Lee-Ping Wang <leeping.ucdavis.edu> wrote:

> Hi there,
>
> I’m having some trouble calculating the energy of a small molecule in the
> gas phase using cpptraj via the sander API (“esander” command).
>
> The default behavior seems to add in the generalized Born term, so I tried
> adding “igb 0”


​Try igb 6 instead.

All the best,
Jason 

-- 
Jason M. Swails
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Received on Mon Feb 12 2018 - 20:00:03 PST
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