On 5/27/12 8:44 PM, Justin A. Lemkul wrote:
On 5/27/12 8:41 PM, sai nitin wrote:
Dear all,
Recently i performed two 15ns simulation of protein-ligand systems using
gromacs of my interest...and using g_energy tool..i calculated crude
interaction energy based on short-‐range energy components Eint = <ELJ> +
<ECoul>. ...I got two Eints for two simulations
1) Eint = -51.003 Kcal/mol (first simulation)
2) Eint = -26.615 Kcal/mol (second simulation)
Can anybody tell me what meaning can i make out of it...means is first
simulation is more stable than second one..or vice versa...
I don't think you can say anything about stability based on these figures. In
simulation 1, the interaction is more stable than in simulation 2. It seems
*Edit* "...the interaction is more favorable..." I should not have used the
word "stable" in that phrase.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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