Mercurial > repos > marpiech > norwich_tools_docking2
view tools/rdock/data/sf/solvation_asp.prm @ 3:279ba0732f87 draft default tip
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 09:07:58 -0400 |
| parents | |
| children |
line wrap: on
line source
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