From: Roy Fernando (roy.nandos_at_gmail.com)
Date: Tue Jul 10 2012 - 14:13:01 CDT
Dear All,
I am looking for a small test system to test my TCL forces simulation.
Ideal case is a two atom system. Can anyone of you suggest what is a good
system for this purpose.
I will be grateful if someone would like to share a pdb and psf files. I
actually made a pdb and psf files by putting two Na ions in to a water box.
But I could not equilibrate this system. System becomes unstable, when the
velocities are applied after the minimizing at 0k temperature. A two atom
system is subject to a Lenard Jones type potential and therefore the energy
curve is known. That is why I am interested on two atom systems. Also it is
the least complex system for testing an algorythm.
What test systems you guys are using?
I appreciate your suggestions.
Regards,
Roy
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