secondary_structure_vs_time
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secondary_structure_vs_time [2021/11/07 19:33] – edit | secondary_structure_vs_time [2021/11/07 19:53] (current) – [Steps] edit | ||
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====== Steps ====== | ====== Steps ====== | ||
- | 1) change the psf and dcd in ss_content.tcl according to where these files are in your directory | + | - change the psf and dcd in ss_content.tcl according to where these files are in your directory |
- | 2) change the last_file number in ss_content.csh according to the number of trajectories. If you are using a supercomputer other than deepthought2 change this file | + | |
- | accordingly. | + | |
- | 3) run ss_content.csh ( sbatch ss_content.csh) | + | |
- | 4) this will give you multiple .dat files containing the secondary structure in each trajectory. you can combine these into a single secondary_structure file for further analysis. | + | |
- | This can be done by the following code: | + | for i in {1..40}; |
+ | sed ' | ||
+ | done | ||
+ | |||
+ | the line sed ' | ||
+ | | ||
- | for i in {1..40}; | + | To visualize the secondary structure you can use the Matlab file ss_content.m you need to change a few things |
- | sed ' | + | |
- | done | + | |
+ | |||
+ | {{: | ||
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secondary_structure_vs_time.1636331636.txt.gz · Last modified: 2021/11/07 19:33 by edit