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comparison tools/rdock/data/sf/RbtPMFIdxSF.prm @ 3:279ba0732f87 draft default tip

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author marpiech
date Mon, 29 Aug 2016 09:07:58 -0400
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2:7e52b8fb2df4 3:279ba0732f87
1 RBT_PARAMETER_FILE_V1.00
2 TITLE Protein-ligand PMF (indexed version)
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtPMFIdxSF.prm#2 $
4 ################################################################################
5 #
6 # Revision history:
7 #
8 # References:
9 #
10 ################################################################################
11 # Constant scoring function
12 # Represents loss of translation, rotational entropy of ligand
13 SECTION CONST
14 SCORING_FUNCTION RbtConstSF
15 WEIGHT +5.4 # Free-energy weighting
16 END_SECTION
17
18 ################################################################################
19 # Rotational scoring function
20 # Represents loss of torsional entropy of ligand
21 SECTION ROT
22 SCORING_FUNCTION RbtRotSF
23 WEIGHT +1.0 # Free-energy weighting
24 END_SECTION
25
26 ################################################################################
27 # Setup PMF atom types
28 SECTION SETUP_PMF
29 SCORING_FUNCTION RbtSetupPMFSF
30 END_SECTION
31
32 ################################################################################
33 # Intermolecular PMF
34 SECTION PMF
35 SCORING_FUNCTION RbtPMFIdxSF
36 SLOPE -3.0 # slope of the repulsive short-range linear term
37 CC_CUTOFF 6.0 # count only shorter C_receptor - C_ligand interactions
38 WEIGHT 1.0
39 GRIDSTEP 1.0 # indexed grid distance (need not be dense)
40 BORDER 1.0 #
41 PMFDIR data/pmf # ${RBT_ROOT/}data/pmf where the .pmfs are
42 END_SECTION
43 ###############################################################################
44 # OVERALL_CUTOFF 9.0 # value of overall cutoff (similar to C cutoff but for all types)
45
46