exercises:2018_uzh_acpc2:prot_fol
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
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 [2018/05/18 21:21] – [Task 2: Perform constrained MD simulations] gtocci | ||
---|---|---|---|
Line 32: | Line 32: | ||
===== 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1