[gmx-users] restrain ligand in free energy.

Tùng Hoàng hoangtung9597 at gmail.com
Wed Aug 29 09:06:46 CEST 2018

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
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.


Hoàng Tùng / student
hoangtung9597 at gmail.com / +(84) 0928 478 789

University of Medicine and Pharmacy I Ho Chi Minh City
197 Nguyen Thai Hoc, Pham Ngu Lao, District 1, HCM City

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