Re: [AMBER] Problem with MMPBSA

From: Jason Swails <>
Date: Wed, 11 Nov 2015 07:59:21 -0500

On Wed, Nov 11, 2015 at 5:23 AM, Soong Jiaxin <> wrote:

> Hi, my command line was:
> -O -i _MMPBSA_gb.mdin

This is wrong. _MMPBSA_gb.mdin is a *sander* input file created by to run sander. It is not an input file, and attempts
to use it as so will result in an error (since recognizes
different input than sander does).

-use-mdins simply means that _MMPBSA_gb.mdin must *exist* -- it will be
used automatically. You still need to provide the same input
file you used when you ran the -make-mdins file.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Wed Nov 11 2015 - 05:00:07 PST
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