----- Original Message ----- From: Lucio Ricardo Montero Valenzuela <[email protected]> Date: Thursday, June 17, 2010 7:34 Subject: [gmx-users] LIE in reruning PME NPT runs To: Discussion list for GROMACS users <[email protected]>
> 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. Mark
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