annotate tools/rdock/data/sf/Tripos52_vdw.prm @ 0:bc03dbb6eb37 draft

planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty

RBT_PARAMETER_FILE_V1.00
TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper
VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $
################################################################################
#
# Revision history:
#
# 15 May 2002 (DM) Added extended types (carbons with implicit Hs,
#                  plus polar H)
# 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
#                  and J Mol Biol, 267 (1997) 727-748
################################################################################
#
# Hydrogen
#
SECTION H
	R	1.500
	K	0.042
	IP	13.60
	POL	 4.00
END_SECTION

SECTION H.P
	R	1.200
	K	0.042
	IP	13.60
	POL	 4.00
	isHBD	TRUE
END_SECTION
#
# Carbon
#
SECTION C.cat
	R	1.700
	K	0.107
	IP	15.62
	POL	13.80
END_SECTION

SECTION C.3
	R	1.700
	K	0.107
	IP	14.61
	POL	13.80
END_SECTION
#
# Increment R by 0.1 for each implicit hydrogen
# Need to adjust POL to maintain same well depth
# Leave K untouched for now


SECTION C.3.H1
	R	1.800
	K	0.107
	IP	14.61
	POL	16.38
END_SECTION

SECTION C.3.H2
	R	1.900
	K	0.107
	IP	14.61
	POL	19.27
END_SECTION

SECTION C.3.H3
	R	2.000
	K	0.107
	IP	14.61
	POL	22.47
END_SECTION

SECTION C.2
	R	1.700
	K	0.107
	IP	15.62
	POL	13.80
END_SECTION

SECTION C.2.H1
	R	1.800
	K	0.107
	IP	15.62
	POL	16.38
END_SECTION

SECTION C.2.H2
	R	1.900
	K	0.107
	IP	15.62
	POL	19.27
END_SECTION

SECTION C.ar
	R	1.700
	K	0.107
	IP	15.62
	POL	13.80
END_SECTION

SECTION C.ar.H1
	R	1.800
	K	0.107
	IP	15.62
	POL	16.38
END_SECTION

SECTION C.1
	R	1.700
	K	0.107
	IP	17.47
	POL	13.80
END_SECTION

SECTION C.1.H1
	R	1.800
	K	0.107
	IP	17.47
	POL	16.38
END_SECTION
#
# Nitrogen
#
SECTION N.4
	R	1.550
	K	0.095
	IP	33.29
	POL	 8.40
END_SECTION

SECTION N.3
	R	1.550
	K	0.095
	IP	18.93
	POL	 8.40
	isHBA	TRUE
END_SECTION

SECTION N.pl3
	R	1.550
	K	0.095
	IP	19.72
	POL	 8.40
END_SECTION

SECTION N.am
	R	1.550
	K	0.095
	IP	19.72
	POL	 8.40
END_SECTION

SECTION N.2
	R	1.550
	K	0.095
	IP	22.10
	POL	 8.40
	isHBA	TRUE
END_SECTION

SECTION N.ar
	R	1.550
	K	0.095
	IP	22.10
	POL	 8.40
	isHBA	TRUE
END_SECTION

SECTION N.1
	R	1.550
	K	0.095
	IP	23.91
	POL	 8.40
	isHBA	TRUE
END_SECTION
#
# Oxygen
#
SECTION O.co2
	R	1.520
	K	0.116
	IP	35.12
	POL	5.4
	isHBA	TRUE
END_SECTION

SECTION O.3
	R	1.520
	K	0.116
	IP	24.39
	POL	 5.40
	isHBA	TRUE
END_SECTION

SECTION O.2
	R	1.520
	K	0.116
	IP	26.65
	POL	 5.40
	isHBA	TRUE
END_SECTION
#
# Sulphur
#
SECTION S.3
	R	1.800
	K	0.314
	IP	15.50
	POL	29.40
END_SECTION

SECTION S.o
	R	1.700
	K	0.314
	IP	15.50
	POL	29.40
END_SECTION

SECTION S.o2
	R	1.700
	K	0.314
	IP	15.50
	POL	29.40
END_SECTION

SECTION S.2
	R	1.800
	K	0.314
	IP	17.78
	POL	29.40
END_SECTION
#
# Phosphorous
#
SECTION P.3
	R	1.800
	K	0.314
	IP	16.78
	POL	40.6
END_SECTION
#
# Halides
#
SECTION F
	R	1.470
	K	0.109
	IP	20.86
	POL	 3.70
END_SECTION

SECTION Cl
	R	1.750
	K	0.314
	IP	15.03
	POL	21.80
END_SECTION

SECTION Br
	R	1.850
	K	0.434
	IP	13.10
	POL	31.20
END_SECTION

SECTION I
	R	1.980
	K	0.623
	IP	12.67
	POL	49.00
END_SECTION
#
# Metals
#
SECTION Na
	R	1.200
	K	0.400
END_SECTION

SECTION K
	R	1.200
	K	0.400
END_SECTION

SECTION Ca
	R	1.200
	K	0.600
END_SECTION

SECTION Mg
	R	1.200
	K	0.600
END_SECTION

SECTION Li
	R	1.200
	K	0.400
END_SECTION

SECTION Al
	R	1.200
	K	0.042
END_SECTION

SECTION Si
	R	1.200
	K	0.042
END_SECTION
#
# Undefined types
#
SECTION UNDEFINED
	R	1.200
	K	0.600
END_SECTION

SECTION Du
	R	1.200
	K	0.042
END_SECTION

SECTION LP
	R	1.200
	K	0.042
END_SECTION