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ricalessandri / Martini3-small-molecules

Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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Generate Enap_blank.itp #20

Closed shafayetrahat closed 1 year ago

shafayetrahat commented 1 year ago

When using bartender we need a blank.itp( ex. Enap_blank.itp) file for the input of the "write_bartender_inp.py" file. I am seeing a lot of values set in the blank.itp but doesn't know where they came from. There is no proper instruction on how to generate Enap_blank.itp file efficiently. Also, there is no proper instruction in the bartender repository on this topic. Could anyone please explain to me how to generate the Enap_blank.itp? If we need to do it by hand then can anyone share the tricks to set the values in the blankitp file?

ricalessandri commented 1 year ago

This has been addressed on the Bartender repo - see https://github.com/rmera/bartender/issues/2.