dipak94sanap at gmail.com
Mon Aug 31 09:13:23 CEST 2015
I want to calculate tetrahedral order parameter of water (Chau,
P.-L.Hardwick, a. J.) for my simulations.
I made an index file for oxygen atom in water. (oxy.ndx)
For tetrahedral parameter calculation, I issued following command.
g_hydorder -f confout.gro -n oxy.ndx -s md_25ns.tpr -o 1.xpm 2.xpm
Select the group that contains the atoms you want to use for the
tetrahedrality order parameter calculation:
Group 0 ( SOL) has 28521 elements
Group 1 ( OW) has 9507 elements
I selected Group 1
I got an error as follows,
Internal error in pbc_dx, set_pbc has not been called
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
In my input mdp file, I have set pbc = xyz
My simulation box is dodecahedron.
I would really appreciate, if someone can help me out, thank you very much.
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