Mercurial > repos > marpiech > norwich_tools_dock

diff tools/rdock/data/scripts/minimise_solv.prm @ 0:75f2b4087722 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Tue, 30 Aug 2016 03:18:58 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/rdock/data/scripts/minimise_solv.prm	Tue Aug 30 03:18:58 2016 -0400
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+RBT_PARAMETER_FILE_V1.00
+TITLE Simplex minimisation (with SOLVATION)
+
+SECTION SCORE
+	INTER	RbtSolvIdxSF.prm
+	INTRA	RbtIntraSF.prm
+	SYSTEM	RbtTargetSF.prm
+END_SECTION
+
+SECTION SIMPLEX
+	TRANSFORM			RbtSimplexTransform
+	MAX_CALLS			200
+	NCYCLES				20
+	STOPPING_STEP_LENGTH		10e-4
+	PARTITION_DIST			8.0
+        STEP_SIZE			1.0
+	CONVERGENCE			0.001
+END_SECTION
+
+SECTION FINAL
+	TRANSFORM			RbtNullTransform
+END_SECTION