Sep 23 2022
To perform constrained docking to a template structure you need to position the template in the desired position in the receptor - this can be done by docking or using the connect option if the template is not already in the correct position.
Some considerations for the template:
How to weight the strength of the APF field.
Template strength can be regulated (even down to individual atoms) by setting occupancies. Load the template(s) from PROJNAME_tmplt.ob , reset occupancies as described below and write it back.
In GUI one can select molecule (or individual atoms), right click on it in 3D window and select Edit/Occupancy in the pop-up menu.
Alternatively in the the command line:
set occupancy a_// 0.1The above command will set all occupancies in the current object to 0.1 (atom selection a_// and occupancy value can be changed as needed of course). Documentation link is here: http://www.molsoft.com/man/icm-commands.html#set-occupancy
|Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved.|
This document contains proprietary and confidential information of
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.