Mercurial > repos > marpiech > norwich_tools_docking2

diff tools/rdock/data/sf/Tripos52_dihedrals.prm @ 3:279ba0732f87 draft default tip

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planemo upload
author marpiech
date Mon, 29 Aug 2016 09:07:58 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tools/rdock/data/sf/Tripos52_dihedrals.prm	Mon Aug 29 09:07:58 2016 -0400
@@ -0,0 +1,247 @@
+RBT_PARAMETER_FILE_V1.00
+TITLE Dihedral parameters from Tripos 5.2 forcefield
+VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_dihedrals.prm#2 $
+################################################################################
+#
+# Revision history:
+#
+# 05 Dec 2003 (DM) Added extra params by analogy, and from COSMIC(90)!
+#                  to cover all GOLD/FLEXX/NA ligands (except sulphonamide params)
+# 09 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
+################################################################################
+#
+DEFAULT			0.200,+3
+
+SECTION C.1_C.1
+	*_*		0.000,+1
+END_SECTION
+
+SECTION C.1_C.2
+	*_*		0.000,+1
+END_SECTION
+
+SECTION C.2_C.2
+	*_*		1.424,-2
+END_SECTION
+
+SECTION C.1_C.3
+	*_*		0.000,+1
+END_SECTION
+
+SECTION C.2_C.3
+	*_*		0.120,-3
+	*_C.2		0.126,+3
+	*_C.3		0.126,+3
+	*_H		0.274,+3
+	O.2_C.3		0.700,-3
+	C.2_C.2		0.126,-3
+	C.2_H		0.273,-3
+	C.3_C.2		0.126,+3
+	C.3_C.3		0.126,+3
+	C.3_H		0.274,+3
+	H_C.2		0.274,+3
+	H_C.3		0.274,+3
+	H_H		0.274,+3
+	C.2_*		0.126,-3
+	H_*		0.274,+3
+	C.2_C.3		0.126,-3
+END_SECTION
+
+SECTION C.3_C.3
+	*_*		0.200,+3
+	C.2_C.2		0.040,+3
+	C.2_C.3		0.126,+3
+	C.3_C.2		0.126,+3
+	C.3_C.3		0.500,+3
+	*_H		0.320,+3
+	H_*		0.320,+3
+END_SECTION
+
+SECTION C.1_C.ar
+	*_*		0.000,+1
+END_SECTION
+
+SECTION C.2_C.ar
+	*_*		1.600,-2
+END_SECTION
+
+SECTION C.cat_C.ar
+	*_*		1.600,-2
+END_SECTION
+
+SECTION C.3_C.ar
+	*_*		0.120,-3
+END_SECTION
+
+SECTION C.ar_C.ar
+	*_*		0.600,-2
+END_SECTION
+
+SECTION C.1_N.2
+	*_*		0.000,+1
+END_SECTION
+
+SECTION C.2_N.2
+	*_*		12.00,-2
+END_SECTION
+
+SECTION C.3_N.2
+	*_*		0.400,-3
+END_SECTION
+
+SECTION C.ar_N.2
+	*_*		1.600,-2
+END_SECTION
+
+SECTION N.2_N.2
+	*_*		1.600,-2
+END_SECTION
+
+SECTION C.2_N.3
+	*_*		0.120,-3
+END_SECTION
+
+SECTION C.3_N.3
+	*_*		0.200,+3
+END_SECTION
+
+SECTION C.3_N.4
+	*_*		0.200,+3
+END_SECTION
+
+SECTION C.ar_N.3
+	*_*		0.120,-3
+END_SECTION
+
+SECTION C.ar_N.4
+	*_*		0.120,-3
+END_SECTION
+
+SECTION N.3_N.3
+	*_*		0.200,+3
+END_SECTION
+
+SECTION C.2_N.am
+	*_*		6.460,-2
+END_SECTION
+
+SECTION C.3_N.am
+	*_*		0.200,+3
+END_SECTION
+
+SECTION C.ar_N.am
+	*_*		1.600,-2
+END_SECTION
+
+SECTION N.2_N.am
+	*_*		1.600,-2
+END_SECTION
+
+SECTION N.3_N.am
+	*_*		0.120,-3
+END_SECTION
+
+SECTION N.4_N.am
+	*_*		0.120,-3
+END_SECTION
+
+SECTION N.am_N.am
+	*_*		1.600,-2
+END_SECTION
+
+SECTION C.2_N.pl3
+	*_*		12.00,-2
+END_SECTION
+
+SECTION C.3_N.pl3
+	*_*		0.400,-3
+END_SECTION
+
+SECTION C.ar_N.pl3
+	*_*		1.600,-2
+END_SECTION
+
+SECTION N.2_N.pl3
+	*_*		1.600,-2
+END_SECTION
+
+SECTION N.pl3_N.pl3
+	*_*		1.600,-2
+END_SECTION
+
+SECTION C.2_O.3
+	*_*		5.800,-2
+END_SECTION
+
+SECTION C.3_O.3
+	*_*		1.200,+3
+END_SECTION
+
+SECTION C.ar_O.3
+	*_*		1.200,-2
+END_SECTION
+
+SECTION N.2_O.3
+	*_*		1.000,+2
+END_SECTION
+
+SECTION N.3_O.3
+	*_*		0.200,+3
+END_SECTION
+
+SECTION N.am_O.3
+	*_*		1.000,-2
+END_SECTION
+
+SECTION N.pl3_O.3
+	*_*		1.000,-2
+END_SECTION
+
+SECTION C.2_P.3
+	*_*		1.000,-2
+END_SECTION
+
+SECTION C.3_P.3
+	*_*		0.400,+3
+END_SECTION
+
+SECTION C.ar_P.3
+	*_*		1.000,+3
+END_SECTION
+
+SECTION O.3_P.3
+	*_*		0.400,+3
+END_SECTION
+
+SECTION C.2_S.2
+	*_*		1.000,-2
+END_SECTION
+
+SECTION C.3_S.2
+	*_*		0.400,+3
+END_SECTION
+
+SECTION C.ar_S.2
+	*_*		1.000,+3
+END_SECTION
+
+SECTION N.3_S.2
+	*_*		0.400,+3
+END_SECTION
+
+SECTION C.2_S.3
+	*_*		1.000,-2
+END_SECTION
+
+SECTION C.3_S.3
+	*_*		0.400,+3
+END_SECTION
+
+SECTION C.ar_S.3
+	*_*		1.000,+3
+END_SECTION
+
+SECTION S.3_S.3
+	*_*		4.000,+3
+END_SECTION
+