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exercises:2015_ethz_mmm:nacl_free_energy

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exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:46]
sclelia [3. Task: Free energy curve of NaCl in water at 350K]
exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:48] (current)
sclelia [3. Task: Free energy curve of NaCl in water at 350K]
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   * Use the same input as ** Task 2**.   * Use the same input as ** Task 2**.
-  * BUT take the forcefield and the solvated system coordinates from the previous exercise (See: [[exercises:​2015_ethz_mmm:​nacl_md|Observe NaCl dissociation]]). In practice, you have to copy the whole ''​ FORCE EVAL ''​ section in your input.+  * BUT take the forcefield and the solvated system coordinates from the previous exercise (See: [[exercises:​2015_ethz_mmm:​nacl_md|Observe NaCl dissociation]]). In practice, you have to substitue ​the whole ''​ FORCE EVAL ''​ section in the ** Task 2** input with the ''​ FORCE EVAL ''​ section of [[exercises:​2015_ethz_mmm:​nacl_md|Observe NaCl dissociation]].
   * Other slight modifications to your input: ​   * Other slight modifications to your input: ​
          - In the MOTION-CONSTRAINT section set TARGET to 2.9.  ​          - In the MOTION-CONSTRAINT section set TARGET to 2.9.  ​
exercises/2015_ethz_mmm/nacl_free_energy.txt ยท Last modified: 2015/03/18 16:48 by sclelia