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dockonsurf / examples @ c360028f

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dockonsurf.inp 1,7 ko

Dernières révisions

# Date Auteur Commentaire
c360028f 20/11/2020 17:02 Carles Martí

Updated dockonsurf.inp sample file.

c25aa299 09/09/2020 17:56 Carles Marti

Implemented the possibility to chose the surface H acceptors

7dd94df7 03/09/2020 13:03 Carles Marti

Implemented Chemcat Angles

ad57fd42 04/08/2020 13:36 Carles Marti

Corrected typos and letter case errors.

09c3325a 31/07/2020 16:43 Carles Marti

A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.

4670488d 31/07/2020 15:30 Carles Marti

Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.

9301393d 31/07/2020 11:49 Carles Marti

Updated dockonsurf.inp

56290a13 25/06/2020 13:50 Carles Marti

Changed collision_bottom option name to min_coll_height

a7c7b43e 23/06/2020 11:35 Carles Marti

Included the ads_algo option in the input file. Fixed the default value of surface normal vector.

821dca42 23/06/2020 11:08 Carles Marti

Check for options 'code', 'subm_script' is consistent with dry runs and running locally.

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