[gmx-users] potential energy value

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 18 13:27:23 CET 2011

On 18/01/2011 8:06 PM, ahmet yıldırım wrote:
> Dear users,
> I tried the emol values the following:
> As emol=2000, Potential energy=-4.7x10^5
> As emol=1000, Potential energy=-4.9x10^5
> As emol=100, Potential energy=-5.2x10^5
> Generally, when we did the energy minimization:
> how much potential energy value=? we can say that the energy 
> minimization is good.

I've already posted on this topic twice in the last 12 hours. :-) It's 
good enough when it's negative, has large magnitude, and the next thing 
you do with the minimized system works!


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