That sounds more reasonable...:)
In fact I like the idea of using distance restraints, but I still doubt,
that will work...
I would really suggest to use the TI method. If you apply it properly it
should give reasonable results. With proper application, speaking about
using soft-core for VdW
Thank you for the reply,
Sorry for the confusion of my two emails. I guess I was using the word
"pulling" in the wrong context. Now after my extensive reading, what I
meant is that i want to calculate the absoulte binding free energy of a
ligand/receptor complex.
I have read the manual over and
Hi
First, for the other topic you posted (which is probably somehow related
to this one):
Now, please be more specific with what you want to doYou wrote:
"What I want to do is calculate the free energy difference of pulling
the ligand away from the receptor"
This is a pulling approach,
hello all,
is it possible to constrain a distance (or several) between a
ligand-receptor complex inorder to simulate free energy change of
separating the ligand from the receptor?
I intend to use TI and lamda to do free energy calculations.
any help is appreicated.
Belquis
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