Re: [AMBER] problem with gas-phase MD simulation in Amber8.

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From: <steinbrt.rci.rutgers.edu>
Date: Fri, 18 Mar 2011 08:22:50 -0400 (EDT)

Hi,

also, your input file had ntb=1, that is not a gas-phase simulation but a
periodic box one. If you run that input file with a vacuum prmtop, your
simulation will stop with an error.

Kind Regards,

Thomas

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Fri Mar 18 2011 - 05:30:05 PDT