exercises:2014_ethz_mmm:nacl_free_energy
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| exercise:nacl_free_energy [2014/05/30 11:02] – oschuett | exercise:2014_ethz_mmm:nacl_free_energy [2014/10/15 12:41] – exercise:nacl_free_energy renamed to exercise:2014_ethz_mmm:nacl_free_energy oschuett | ||
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| Line 34: | Line 34: | ||
| From these forces the free energy difference can be obtained via integration: | From these forces the free energy difference can be obtained via integration: | ||
| \begin{equation} | \begin{equation} | ||
| - | \Delta A = \int_a^b F(x)\, dx | + | \Delta A = -\int_a^b F(x)\, dx |
| \end{equation} | \end{equation} | ||
| A dissociation profile can be obtained by choosing the closest distance $d_{min}$ as lower integration-bound: | A dissociation profile can be obtained by choosing the closest distance $d_{min}$ as lower integration-bound: | ||
| \begin{equation} | \begin{equation} | ||
| - | A(d) = \int_{d_{min}}^d F(x)\, dx | + | A(d) = -\int_{d_{min}}^d F(x)\, dx |
| \end{equation} | \end{equation} | ||
| Line 186: | Line 186: | ||
| < | < | ||
| # dist avg. Shake Lagrange multiplier | # dist avg. Shake Lagrange multiplier | ||
| - | 2.5 0.0896757 | + | |
| - | | + | 2.6 0.0469698 |
| - | | + | 2.7 0.0231717 |
| - | | + | 2.8 0.0100625 |
| - | | + | 2.9 <--- Take missing value from your trajectory |
| - | | + | 3.0 -0.000996937 |
| - | | + | 3.1 -0.00271078 |
| - | | + | 3.2 -0.00335324 |
| - | | + | 3.3 -0.00348111 |
| - | | + | 3.4 -0.00303697 |
| - | | + | 3.5 -0.00259636 |
| - | | + | 3.6 -0.00201541 |
| - | | + | 3.7 -0.00119027 |
| - | | + | 3.8 -0.000408723 |
| - | | + | 3.9 -8.19056e-05 |
| - | | + | 4.0 0.000972204 |
| - | | + | 4.1 0.00136578 |
| - | | + | 4.2 0.0016246 |
| - | | + | 4.3 0.00212447 |
| - | | + | 4.4 0.00199128 |
| - | | + | 4.5 0.00183284 |
| - | | + | 4.6 0.00188221 |
| - | | + | 4.7 0.00166909 |
| - | | + | 4.8 0.00137179 |
| - | | + | 4.9 0.00114308 |
| - | | + | 5.0 0.000671159 |
| - | | + | 5.1 0.000780625 |
| - | | + | 5.2 0.000556307 |
| - | | + | 5.3 0.000397211 |
| - | | + | 5.4 0.000237853 |
| - | | + | 5.5 0.000119549 |
| - | | + | 5.6 -0.000220194 |
| - | | + | 5.7 -0.000332539 |
| - | | + | 5.8 -0.000674227 |
| - | | + | 5.9 -0.00075852 |
| - | | + | 6.0 -0.00043128 |
| </ | </ | ||
exercises/2014_ethz_mmm/nacl_free_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1