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isblab / nestor

Tool for optimizing the multi-scale coarse-grained representation of integrative models
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Wrapper script #5

Closed shruthivis closed 1 year ago

shruthivis commented 1 year ago

Get sampling efficiency of resolution (per 100 frames) by getting time on 20 frames in the sample_initial_frames test run. Add this time to the nestor log output. Start nestor processing time after this.

shreyas-arvindekar commented 1 year ago

Handled. The time to run the replica exchange macro is computed for generating the initial samples. This is then converted to time per MCMC step by dividing the time by (number of initial frames) * (number of steps per MCMC frame). This is then added to nestor_output.yaml under the mcmc_step_time key.

shruthivis commented 1 year ago

What about nframes_write_coordinates?