exercises:2014_ethz_mmm:nacl_md
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exercise:free_energy [2014/05/28 11:00] – [1. Task: Observer NaCl dissociation] oschuett | exercise:nacl_md [2014/05/30 12:19] – oschuett | ||
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- | ===== 1. Task: Observer NaCl dissociation ===== | + | ====== Observer NaCl dissociation ====== |
Perform a MD simulation of NaCl in water by running the input-file '' | Perform a MD simulation of NaCl in water by running the input-file '' | ||
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- Click '' | - Click '' | ||
+ | Plot the obtained distance-trajectory. Does the dissociation occur? If it occurs, does the actual transition happens quickly ? Is dissociation a likely or rare event ? Do you expect an activation energy ? | ||
+ | |||
+ | <note tip> | ||
+ | You should run this calculation on 4 cores with bsub -n 4. | ||
+ | </ | ||
====== Required Files ====== | ====== Required Files ====== | ||
<code - NaCl_in_water.inp> | <code - NaCl_in_water.inp> | ||
&GLOBAL | &GLOBAL | ||
- | PROJECT | + | PROJECT |
RUN_TYPE MD | RUN_TYPE MD | ||
&END GLOBAL | &END GLOBAL | ||
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Cl 1.3489457703231567E+01 | Cl 1.3489457703231567E+01 | ||
& | & | ||
+ | & | ||
+ | & | ||
+ | ATOMS 190 191 | ||
+ | & | ||
+ | & | ||
+ | & | ||
+ | &END COLVAR | ||
& | & | ||
CONNECTIVITY GENERATE | CONNECTIVITY GENERATE |
exercises/2014_ethz_mmm/nacl_md.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1