Re: [AMBER] Erro in the Thermodynamic Intergration using soft core potentials"

From: David A Case <>
Date: Wed, 2 Oct 2013 07:39:31 -0400

On Wed, Oct 02, 2013, 冉挺 wrote:

> WARNING: Local coordinate 1 differs from partner coordinate 1 !

The starting coordinates for the two systems in TI need to be exactly the
same. If you can't see why this happening by just looking at the input files,
you may need to expand the error message to print out exactly which
coordinates are being compared, so that you can see why you are getting these

> In V1 state, Residue 136 (is a WAT) was removed in the, but other
> atoms are with the same coordinate and the same order to

The program doesn't agree with this statement, and things that correponding
atoms do not have the same coordinates. You need to figure out why.


AMBER mailing list
Received on Wed Oct 02 2013 - 05:00:05 PDT
Custom Search