[gmx-users] Constrains and TI

bmmothan at ucalgary.ca bmmothan at ucalgary.ca
Tue Jul 17 23:51:12 CEST 2007

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.


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