exercises:2016_ethz_mmm:infra_red
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| exercises:2016_ethz_mmm:infra_red [2016/05/20 08:43] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde | exercises:2016_ethz_mmm:infra_red [2016/05/20 08:45] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde | ||
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| ===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ||
| < | < | ||
| + | $ bsub -n 2 mpirun cp2k.popt -i mdmet.inp -o mdmet.out | ||
| + | </ | ||
| To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. Use **bsub -n 2** for MD. Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, | To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. Use **bsub -n 2** for MD. Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, | ||
exercises/2016_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1