Scripts: Difference between revisions
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* AWK and cshell/bash scripts to move from a Macromodel conformational search to inputs for Gaussian. [[Macromodel_to_gaussian]] | * AWK and cshell/bash scripts to move from a Macromodel conformational search to inputs for Gaussian. [[Macromodel_to_gaussian]] | ||
* AWK script to extract geometry and energy information from and NWChem calcualtion and put it into MOLDEN format [[n2x]] | |||
Revision as of 18:55, 23 March 2010
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Programming languages
Useful scripts
Here you can add your preferred scripts
- Useful scripts for VASP
- AWK script to get the energies of a Gaussian output.
- AWK and cshell/bash scripts to move from a Macromodel conformational search to inputs for Gaussian. Macromodel_to_gaussian
- AWK script to extract geometry and energy information from and NWChem calcualtion and put it into MOLDEN format n2x