[gmx-users] Residue Numbers

[Justin Lemkul]

On 7/7/16 11:37 AM, Amali Guruge wrote:
> Dear All,
>
> I used g_mmpbsa for free energy calculations. I competed contribution of
> residues to the binding energy using python script. Original residue number
> is available in final_contrib_energy.dat file. But we use energyMapIn.dat
> file for the graph plotting. In that file residue numbers are different, it
> always start with number one. How can I plot residue number vs energy
> contribution? Can anyone help me?
>

If it's simply an issue of renumbering, there is a systematic offset that can be 
applied.  It's a trivial script to write.  Otherwise, request a new feature from 
the g_mmpbsa developers.  They have their own forum; it's not an official 
GROMACS program.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================