what do the report file means?

classic Classic list List threaded Threaded
2 messages Options
Reply | Threaded
Open this post in threaded view
|

what do the report file means?

Jaeung
I used HMC to get Global minimum structure preliminarily.

And, I got some report files, such as energy, kinetic energy, and temperature.

But, I don't know what each coumn means.

dyn_Energy.xls

Reply | Threaded
Open this post in threaded view
|

Re: what do the report file means?

agilemolecule
Administrator
Unfortunately in the latest version of Abalone  no annotations.
It was:
# 	A 	<A> 	<A>10 	<A>100 	rmsd 	rmsd10 	rmsd100

   A is a property. For example energy.
< A> is an averaging.
< A>100 is a per block (100 steps) averaging.