User Tools

Site Tools


exercises:2015_ethz_mmm:nacl_free_energy

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:33] scleliaexercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:46] – [3. Task: Free energy curve of NaCl in water at 350K] sclelia
Line 64: Line 64:
  
   * Use the same input as ** Task 2**.   * Use the same input as ** Task 2**.
-  * BUT take the solvated system coordinates from the previous exercise (See: [[exercises:2015_ethz_mmm:nacl_md|Observe NaCl dissociation]]). You have to copy the whole '' COORD '' 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 copy the whole '' FORCE EVAL '' section in your input.
   * 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 · Last modified: 2020/08/21 10:15 by 127.0.0.1