[gmx-users] restrain ligand in free energy.

[Tùng Hoàng]

Hello everyone,
i am trying to calculate free energy for complex protein-ligand. but in
tutorial it just have methane in water. So i find this
http://www.alchemistry.org/wiki/Absolute_Binding_Free_Energy_-_Gromacs_2016
but the problem is i don know how to restrain this ligand.
in file complex.top i see that intramolecular - interaction , bond, angle ,
diheral.  and in .mdp file i see bonds_lambda increase.  I wonder how i can
restrain like this . where i can find intramolecular -interaction/....
Thank you for your help.

Regrads,
Tung,

-- 
Hoàng Tùng / student
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University of Medicine and Pharmacy I Ho Chi Minh City
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