[gmx-users] Re: gromacs doubts

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 7 13:45:34 CEST 2011

Please keep all Gromacs-related correspondence on the gmx-users list.  I am not 
a private tutor.

karthick .... wrote:
> sir
> iam karthick using gromacs for academic purpose.i had run protein-ligand 
> complex based on your lyzozyme tutorial.further i want to about DGbind 
> value..i heard g_lie command is used for that purpose but i dont know 
> how to use it......please help me in this regard....thanks in advance

I have no experience with g_lie.  There are various methods for calculating free 
energy, such as TI or BAR (for which there is also a tutorial), umbrella 
sampling, etc.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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