Help with SMD

From: Eunice Ramirez Melendez (
Date: Tue Jul 19 2005 - 12:08:34 CDT

Hi all
I am running a constant velocity SMD and I have some unexpected results during the simulation. If my equilibrated
system has PBC (with vectors 30 x30 x 120) it is normal that during the simulation the rectangular properties of the
system are lost? After a couple of ps the solvent has moved and create an environment similar to the sphere in NPBC. I
do not know if this is normal. Do I need to use a NPB equilibarated system to run a SMD? Please help me!!!
Thanks, Eunice

        Antes ahora y siempre COLEGIO
        University of Puerto Rico at Mayaguez

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