[gmx-users] Energy via residue

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 2 14:42:36 CET 2010

afsaneh maleki wrote:
> Hi all,
> How do i obtain  the protein van der waals  and electrostatic energies  
> with bilayer via  residue?

Set the appropriate energygrps in the .mdp file and use mdrun -rerun.  Note that 
if you specify lots of groups you will have that number, squared, written to the 
energy file.


> highly appreciate!!
> Afsaneh


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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