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

Hovakim Grabski hovakim_grabski at yahoo.com
Sun Nov 1 21:01:49 CET 2015


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



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