[gmx-users] crude interaction energy using g_energy
Justin A. Lemkul
jalemkul at vt.edu
Mon May 28 02:48:56 CEST 2012
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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