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Article ID: 1452 - Last Modified:

I would like to add parameters in the Desmond configuration file. How can I do that?

Desmond's front-end config file contains the parameters that you would typically use with Desmond. However, if additional parameters available in the back-end config file are needed then the backend parameter can be used to specify them in a front-end config file.

For example:

backend = { 
  force.nonbonded.r_lazy = 12.0

adds force.nonbonded.r_lazy = 12.0 to the back-end config file. Settings within the back-end maps have the highest precedence and thus are honored unconditionally. Incorrect settings within this map are not detected by the driver.

For more information on Desmond's front-end config file, please see Appendix C of the Desmond User Manual. For information on the Desmond back-end config file and its settings, please see the Desmond User's Guide.

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