exercises:2015_ethz_mmm:nacl_free_energy
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| exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:21] – sclelia | exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:33] – sclelia | ||
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| ==== Input file for NaCl in gasphase ==== | ==== Input file for NaCl in gasphase ==== | ||
| + | This is the basic input. | ||
| + | Note that for **Task 2** and ** Task 3 ** it should be modified. | ||
| <code - NaCl_gasphase.inp> | <code - NaCl_gasphase.inp> | ||
| & | & | ||
| Line 156: | Line 157: | ||
| </ | </ | ||
| - | ==== Motion section for constrained MD ==== | + | ==== Motion section |
| - | <code - motion.inp> | + | This section has to be added to the above input file for ** Task 2 ** and ** Task 3 ** |
| + | <code - motion | ||
| &MOTION | &MOTION | ||
| & | & | ||
| Line 205: | Line 207: | ||
| ==== Average Largange multiplier for NaCl in water at 350K (incomplete) ==== | ==== Average Largange multiplier for NaCl in water at 350K (incomplete) ==== | ||
| + | This is the Lagrange Multipliers table to be completed for ** Task 3 ** | ||
| < | < | ||
| # dist avg. Shake Lagrange multiplier | # dist avg. Shake Lagrange multiplier | ||
exercises/2015_ethz_mmm/nacl_free_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1