Re: [AMBER] RST file setting in SMD

From: David A Case <>
Date: Thu, 5 Jul 2018 18:31:22 -0400

On Thu, Jul 05, 2018, Meng Wu wrote:
> I am going to run a SMD for umbrella sampling, but in the pull step
> I met an error in the mdout file: jar option running Error: No atom
> in residue 189. Here is my RST file:

If you specify igr1, you also have to provide grnam1. The latter does not
default to all atoms in the residue.

...hope this helps....dac

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Received on Thu Jul 05 2018 - 16:00:02 PDT
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