Mercurial > repos > marpiech > norwich_tools_docking2

diff tools/rdock/data/sf/solvation_asp.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/solvation_asp.prm	Mon Aug 29 09:07:58 2016 -0400
@@ -0,0 +1,353 @@
+RBT_PARAMETER_FILE_V1.00
+TITLE Params for quick SASA calculation and ASP solvation
+VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/solvation_asp.prm#2 $
+
+SECTION UNDEFINED
+	R	1.200
+	P	1.000
+	ASP	0.000
+END_SECTION
+#
+# Carbon
+#
+SECTION C_sp3
+	R	1.700
+	P	2.149
+	ASP	0.8438
+END_SECTION
+
+SECTION CH_sp3
+	R	1.800
+	P	1.276
+	ASP	0.0114
+END_SECTION
+
+SECTION CH2_sp3
+	R	1.900
+	P	1.045
+	ASP	0.0046
+END_SECTION
+
+SECTION CH3_sp3
+	R	2.000
+	P	0.880
+	ASP	0.0064
+END_SECTION
+
+SECTION C_sp2
+	R	1.720
+	P	1.554
+	ASP	0.0789
+END_SECTION
+
+SECTION CH_sp2
+	R	1.800
+	P	1.073
+	ASP	-0.0014
+END_SECTION
+
+SECTION CH2_sp2
+	R	1.800
+	P	0.961
+	ASP	0.0095
+END_SECTION
+
+SECTION C_sp2p
+	R	1.720
+	P	1.554
+#	ASP	-2.3757
+#	ASP	-1.18785
+	ASP	-0.7919
+	CHG_SCALING	TRUE
+END_SECTION
+
+SECTION C_ar
+	R	1.720
+	P	1.554
+	ASP	0.0170
+END_SECTION
+
+SECTION CH_ar
+	R	1.800
+	P	1.073
+	ASP	-0.0143
+END_SECTION
+
+SECTION C_sp
+	R	1.780
+	P	0.737
+	ASP	-0.0052
+END_SECTION
+
+SECTION C_sp3_P
+	R	1.700
+	P	2.149
+	ASP	-0.0473
+END_SECTION
+
+SECTION CH_sp3_P
+	R	1.800
+	P	1.276
+	ASP	-0.0394
+END_SECTION
+
+SECTION CH2_sp3_P
+	R	1.900
+	P	1.045
+	ASP	-0.0078
+END_SECTION
+
+SECTION CH3_sp3_P
+	R	2.000
+	P	0.880
+	ASP	0.0033
+END_SECTION
+
+SECTION C_sp2_P
+	R	1.720
+	P	1.554
+	ASP	-0.2609
+END_SECTION
+
+SECTION CH_sp2_P
+	R	1.800
+	P	1.073
+	ASP	-0.0227
+END_SECTION
+
+SECTION CH2_sp2_P
+	R	1.800
+	P	0.961
+	ASP	-0.0050
+END_SECTION
+
+SECTION C_ar_P
+	R	1.720
+	P	1.554
+	ASP	0.0759
+END_SECTION
+
+SECTION CH_ar_P
+	R	1.800
+	P	1.073
+	ASP	-0.0015
+END_SECTION
+#
+# Hydrogen
+#
+SECTION H
+	R	1.200
+	P	1.000
+	ASP	0.000
+END_SECTION
+
+SECTION HO
+	R	1.000
+	P	0.944
+	ASP	0.0499
+END_SECTION
+
+SECTION HN
+	R	1.100
+	P	1.128
+	ASP	-0.0242
+END_SECTION
+
+SECTION HNp
+	R	1.200
+	P	1.049
+#	ASP	-5.854
+#	ASP	-2.927
+	ASP	-1.951333
+	CHG_SCALING	TRUE
+END_SECTION
+
+SECTION HS
+	R	1.200
+	P	0.928
+	ASP	0.0487
+END_SECTION
+#
+# Oxygen
+#
+SECTION O_sp3
+	R	1.520
+	P	1.080
+	ASP	-0.1380
+END_SECTION
+
+SECTION OH_sp3
+	R	1.520
+	P	1.080
+	ASP	-0.2720
+END_SECTION
+
+# DM 17 Jan 2006 - new type for water oxygen
+# ASP value is undetermined at present
+SECTION OW
+	R	1.520
+	P	1.080
+	ASP	0.000
+END_SECTION
+
+SECTION O_tri
+	R	1.520
+	P	1.080
+	ASP	0.0965
+END_SECTION
+
+SECTION OH_tri
+	R	1.520
+	P	1.080
+	ASP	-0.0985
+END_SECTION
+
+SECTION O_sp2
+	R	1.500
+	P	0.926
+	ASP	-0.1122
+END_SECTION
+
+SECTION ON
+	R	1.500
+	P	0.926
+	ASP	-0.0055
+END_SECTION
+
+SECTION Om
+	R	1.700
+	P	0.922
+#	ASP	-2.1509
+#	ASP	-1.07545
+	ASP	-0.71696667
+	CHG_SCALING	TRUE
+END_SECTION
+#
+# Nitrogen
+#
+SECTION N_sp3
+	R	1.600
+	P	1.215
+	ASP	-0.6249
+END_SECTION
+
+SECTION NH_sp3
+	R	1.600
+	P	1.215
+	ASP	-0.3960
+END_SECTION
+
+SECTION NH2_sp3
+	R	1.600
+	P	1.215
+	ASP	-0.2150
+END_SECTION
+
+SECTION N_sp3p
+	R	1.600
+	P	1.215
+	ASP	-0.1186
+END_SECTION
+
+SECTION N_tri
+	R	1.550
+	P	1.028
+	ASP	-0.2300
+END_SECTION
+
+SECTION NH_tri
+	R	1.550
+	P	1.028
+	ASP	-0.4149
+END_SECTION
+
+SECTION NH2_tri
+	R	1.550
+	P	1.028
+	ASP	-0.1943
+END_SECTION
+
+SECTION N_sp2
+	R	1.550
+	P	1.413
+	ASP	-0.0768
+END_SECTION
+
+SECTION N_sp2p
+	R	1.550
+	P	1.413
+	ASP	-0.2744
+END_SECTION
+
+SECTION N_ar
+	R	1.550
+	P	1.413
+	ASP	-0.5310
+END_SECTION
+
+# P value is nominal, not in HHS paper
+SECTION N_sp
+	R	1.550
+	P	1.000
+	ASP	-0.1208
+END_SECTION
+#
+# Sulphur
+#
+SECTION S_sp3
+	R	1.800
+	P	1.121
+	ASP	-0.0685
+END_SECTION
+
+SECTION S_sp2
+	R	1.800
+	P	1.121
+	ASP	-0.0314
+END_SECTION
+#
+# Phosphorous
+#
+SECTION P
+	R	1.800
+	P	1.589
+	ASP	-1.2750
+END_SECTION
+#
+# Halides
+#
+SECTION F
+	R	1.470
+	P	0.906
+	ASP	0.0043
+END_SECTION
+
+SECTION Cl
+	R	1.750
+	P	0.906
+	ASP	-0.0096
+END_SECTION
+
+SECTION Br
+	R	1.850
+	P	0.898
+	ASP	-0.0194
+END_SECTION
+
+SECTION I
+	R	1.980
+	P	0.876
+	ASP	-0.0189
+END_SECTION
+#
+# Single type for metals at present
+#
+SECTION Metal
+#	R	1.200
+	R	0.700
+	P	1.000
+#	ASP	-5.000
+#	ASP	-2.500
+	ASP	-1.6667
+	CHG_SCALING	TRUE	
+END_SECTION