exercises:2018_uzh_acpc2:prot_fol
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exercises:2018_uzh_acpc2:prot_fol [2018/05/18 21:11] – [Task 3: Evaluate the free energy difference] gtocci | exercises:2018_uzh_acpc2:prot_fol [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== Task 2: Perform constrained MD simulations ===== | ===== Task 2: Perform constrained MD simulations ===== | ||
- | To perform thermodynamic integration one has to run MD for different values of the distance between atoms 11 and 91, in each run it will be constrained. In the original file '' | + | Here you are asked to run several |
- | We have made this process automatic. To run TI for different values of the constraint, execute | + | We have made the script '' |
<code - run_ti_jobs.sh > | <code - run_ti_jobs.sh > |
exercises/2018_uzh_acpc2/prot_fol.1526677913.txt.gz · Last modified: 2020/08/21 10:15 (external edit)