From NWChem
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| 3:01:08 AM PST - Wed, Mar 7th 2012 |
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| Hi everyone! I'm using NWChem for some months now. I'm doing a structure optimization, and each step of the optimization it's saved in .xyz files. All it's running really smooth, however I would like to have the energy in each step, in the comment line on the .xyz file. It's anyway to do this?? Thanks in advance!
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 1:16:34 PM PST - Wed, Mar 7th 2012 |
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You could code it in yourself, but it will take some effort.
src/driver/opt_drv.F line 2631, geom_print_xyz is what prints the xyz file. Replacing
if (.not. geom_print_xyz(geom, 88)
with
if (.not. mol_geom_print_xyz(geom, 88, energy)
should do it. Recompile, relink, and you should be good to go.
Bert
Quote:Mramirez Mar 7th 10:01 amHi everyone! I'm using NWChem for some months now. I'm doing a structure optimization, and each step of the optimization it's saved in .xyz files. All it's running really smooth, however I would like to have the energy in each step, in the comment line on the .xyz file. It's anyway to do this?? Thanks in advance! |
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