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exercise:nacl_free_energy [2014/05/30 10:50] – [Input file for NaCl in gasphase] oschuettexercise:nacl_free_energy [2014/05/30 11:31] – [Average Largange multiplier for NaCl in water at 350K (incomplete)] oschuett
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 <note tip> <note tip>
-In this exercise you have to run many similar simulations. Try to automatize as much as possible.+  * You'll have to run many similar simulations. Try to automatize as much as possible. 
 +  * The first two task can be run directly on the login node, i.e. without using bsub. 
 +  * The third task should be run on 4 cores with ''bsub -n 4''. 
 </note> </note>
  
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 <code> <code>
 # dist     avg. Shake Lagrange multiplier # dist     avg. Shake Lagrange multiplier
-   2.5         0.0896757 +  2.5         0.0896372 
-   2.6         0.0471343 +  2.6         0.0469698 
-   2.7         0.023305 +  2.7         0.0231717 
-   2.8         0.0102343 +  2.8         0.0100625 
-   2.9                        <--- Take missing value from your trajectory +  2.9                          <--- Take missing value from your trajectory 
-   3.0        -0.000906449 +  3.0        -0.000996937 
-   3.1        -0.00284901 +  3.1        -0.00271078 
-   3.2        -0.00318466 +  3.2        -0.00335324 
-   3.3        -0.00325302 +  3.3        -0.00348111 
-   3.4        -0.00318047 +  3.4        -0.00303697 
-   3.5        -0.0027712 +  3.5        -0.00259636 
-   3.6        -0.00179401 +  3.6        -0.00201541 
-   3.7        -0.00143999 +  3.7        -0.00119027 
-   3.8        -0.000680095 +  3.8        -0.000408723 
-   3.9         0.000462241 +  3.9        -8.19056e-05 
-   4.0         0.000622342 +  4.0         0.000972204 
-   4.1         0.00129275 +  4.1         0.00136578 
-   4.2         0.00192298 +  4.2         0.0016246 
-   4.3         0.00209414 +  4.3         0.00212447 
-   4.4         0.00228705 +  4.4         0.00199128 
-   4.5         0.00183497 +  4.5         0.00183284 
-   4.6         0.00180152 +  4.6         0.00188221 
-   4.7         0.00149531 +  4.7         0.00166909 
-   4.8         0.00151825 +  4.8         0.00137179 
-   4.9         0.00102442 +  4.9         0.00114308 
-   5.0         0.000957486 +  5.0         0.000671159 
-   5.1         0.000638038 +  5.1         0.000780625 
-   5.2         0.000817498 +  5.2         0.000556307 
-   5.3         0.000351418 +  5.3         0.000397211 
-   5.4         0.000217036 +  5.4         0.000237853 
-   5.5         3.14625e-05 +  5.5         0.000119549 
-   5.6         3.12049e-05 +  5.6        -0.000220194 
-   5.7        -0.000479905 +  5.7        -0.000332539 
-   5.8        -0.000811917 +  5.8        -0.000674227 
-   5.9        -0.000666426 +  5.9        -0.00075852 
-   6.0        -0.000867775+  6.0        -0.00043128
 </code> </code>
  
exercises/2014_ethz_mmm/nacl_free_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1