[gmx-users] gmx energy doesn't calculate LJ-SR and Coul-SR

[Justin Lemkul]

On 11/1/15 2:57 PM, Hovakim Grabski wrote:
> Dear gromacs users,
> I ran this tutorial Protein-Ligand Complex   with  Gromacs 5.1 on a gtx 960 single precision mode.
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> | Protein-Ligand ComplexThis example will guide a new user through the process of setting up a simulation system containing a protein (T4 lysozyme L99A/M102Q) in complex with a ligand.  |
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> | Просмотреть на ... | Предварительный просмотр с помощью Yahoo |
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> But when I use gmx energy to extract Coulomb and LJ, it shows  zero:This is the output:
> Statistics over 500001 steps [ 0.0000 through 1000.0000 ps ], 2 data setsAll statistics are over 5001 points
> Energy                      Average   Err.Est.       RMSD  Tot-Drift-------------------------------------------------------------------------------Coul-SR:Protein-JZ4               0          0          0          0  (kJ/mol)LJ-SR:Protein-JZ4                 0          0          0          0  (kJ/mol)
>
> This also happens when I run DNA-ligand simulations as well.What can I do?Best regards,Hovakim
>

You can't use energygrps on GPU runs.  If you want separate groups use mdrun 
-rerun on a CPU.

-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

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