exercises:2016_ethz_mmm:md_ala
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| exercises:2016_ethz_mmm:md_ala [2016/03/16 22:59] – yakutovich | exercises:2016_ethz_mmm:md_ala [2016/03/16 23:25] – yakutovich | ||
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| Now you will perform a constant Temperature simulations, | Now you will perform a constant Temperature simulations, | ||
| - | < | + | < |
| Concerning temperature control, in these exercises we will use the NOSE-HOOVER chains method. This has been briefly described in the lecture, and is presented in [[doi> | Concerning temperature control, in these exercises we will use the NOSE-HOOVER chains method. This has been briefly described in the lecture, and is presented in [[doi> | ||
| </ | </ | ||
| Line 126: | Line 126: | ||
| you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.100 -o out.100 | you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.100 -o out.100 | ||
| </ | </ | ||
| - | * Then, perform another simulation, using the restart file from the previous simulation: **inp.300**. But first you have to edit it exactly like in the previous case, but **put 300 K** instead of 100 K | + | * Then, perform another simulation, using the restart file from the previous simulation: **inp.300**. But first you have to edit it exactly like in the previous case, except of the temperature which you set as ** 300 K** instead of 100 K |
| <code bash> | <code bash> | ||
| you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.300 -o out.300 | you@eulerX exercise_4.1$ bsub cp2k.popt -i inp.300 -o out.300 | ||
exercises/2016_ethz_mmm/md_ala.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1