From: Aron Broom (broomsday_at_gmail.com)
Date: Tue Jul 10 2012 - 14:23:47 CDT
If you want less strong forces than the Na+ Cl- system, try 2 argon atoms.
Also (although not strictly 2 atoms), you could do a 2 TIP3P water system
(although the PMF is more complex owing to geometry).
On Tue, Jul 10, 2012 at 3:17 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>wrote:
> If you want to stick to two atoms, why not Na+ Cl-? :-)
>
>
> On Tue, Jul 10, 2012 at 3:13 PM, Roy Fernando <roy.nandos_at_gmail.com>wrote:
>
>> 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
>>
>
>
-- Aron Broom M.Sc PhD Student Department of Chemistry University of Waterloo
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