hi,
well, for what exactly I must change ntb? because I don't have any idea.
best regards,
martha.
-----Original Message-----
From: steinbrt <steinbrt.rci.rutgers.edu>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Fri, 18 Mar 2011 9:23
Subject: Re: [AMBER] problem with gas-phase MD simulation in Amber8.
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 - 10:30:03 PDT
