AMBER Archive (2009)

Subject: [AMBER] Number of LES copies in ptraj

From: Thomas Exner (
Date: Tue Apr 21 2009 - 10:28:41 CDT

Dear All:

I have a problem with a LES simulation. My system contains two different
LES regions with 5 copies each. The simulation runs fine. But when I try
to analyze the output with ptraj, it says "Reading in LES information:
3 copies found.". Is this a bug in ptraj or something I have to worry
about, because it means that my topology file is wrong (the
visualization shows correctly 5 copies).



Dr. Thomas E. Exner Juniorprofessur "Theoretische Chemische Dynamik" Fachbereich Chemie Universitšt Konstanz 78457 Konstanz

Tel.: +49-(0)7531-882015 Fax: +49-(0)7531-883587 Email: ________________________________________________________________________________

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