Mercurial > repos > marpiech > norwich_tools_docking2
diff tools/rdock/data/sf/RbtIntraSF.prm @ 3:279ba0732f87 draft default tip
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 09:07:58 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtIntraSF.prm Mon Aug 29 09:07:58 2016 -0400 @@ -0,0 +1,73 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intra-ligand scoring function +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtIntraSF.prm#2 $ + +SECTION VDW + SCORING_FUNCTION RbtVdwIntraSF + WEIGHT 1.0 + USE_4_8 FALSE + USE_TRIPOS TRUE + RMAX 1.5 + ECUT 120 + E0 1.5 +END_SECTION + +SECTION POLAR + SCORING_FUNCTION RbtPolarIntraSF + WEIGHT 3.4 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + RANGE 4.41 + ATTR TRUE + TRACE 0 + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +SECTION REPUL + SCORING_FUNCTION RbtPolarIntraSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.6 + DR12MIN 0.25 + DR12MAX 1.1 + A1 180.0 + DA1MIN 30.0 + DA1MAX 60.0 + A2 180.0 + DA2MIN 30.0 + DA2MAX 60.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE FALSE + ABS_DR12 FALSE + RANGE 5.32 + ATTR FALSE + LP_OSP2 FALSE +END_SECTION + +SECTION DIHEDRAL + SCORING_FUNCTION RbtDihedralIntraSF + WEIGHT 0.5 + IMPL_H_CORR TRUE +END_SECTION