Schrödinger Fix Structure

This protocol allows the user to use Prime for fixing an atomic structure.

The user can choose to minimize the hydrogens in the structure, predict and redefine a loop structure or to predict and redefine the side chains of a set of residues. Wizards can be used to define the residues involved in the two former options.

Input

Note

All parameters include a help button that gives further information for each of them.

Schrödinger Fix Structure form

The result of this protocol is an AtomStruct containing the fixed structure file in Maestro format.

Test

This protocol has an integrated test that can be run using the following command:

scipion3 tests pwchemSchrodinger.tests.test_utils.TestPrimeSchro