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new: using amber99sb like AF2
1 parent c06c483 commit a65515d

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esmfold.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -180,7 +180,7 @@ def relax_structure(
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fixer.addMissingAtoms()
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fixer.addMissingHydrogens(ph)
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forcefield = ForceField("amber14-all.xml", "implicit/gbn2.xml")
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forcefield = ForceField("amber99sb.xml")
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system = forcefield.createSystem(
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fixer.topology,
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nonbondedMethod=NoCutoff,

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