[gmx-users] LIE in reruning PME NPT runs

Mark Abraham mark.abraham at anu.edu.au
Thu Jun 17 00:13:11 CEST 2010

----- Original Message -----
From: Lucio Ricardo Montero Valenzuela <lucioric at ibt.unam.mx>
Date: Thursday, June 17, 2010 7:34
Subject: [gmx-users] LIE in reruning PME NPT runs
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hello, I have run a MD for a protein-ligand complex, using the NPT
> ensemble and PME. I know that one should not use LIE in a MD 
> that uses
> PME, because of the long-range energy term. But, if I build a 
> new tpr
> file using coulombtype = shift instead of PME, and I use mdout -
> rerun to
> generate new energy files, using the old trajectory files, but 
> the new
> rules for energetic evaluation, ¿can I use that energy files for LIE?.

You'll get a number that is about as well-formed as the traditional LIE approach, however you should probably validate that expectation on a test case.


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