[gmx-users] LIE in reruning PME NPT runs

Lucio Ricardo Montero Valenzuela lucioric at ibt.unam.mx
Wed Jun 16 23:31:53 CEST 2010

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?.
Best regards.
Lucio Montero

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