* Toppar stream file generated by * CHARMM General Force Field (CGenFF) program version 1.0.0 * For use with CGenFF version 3.0.1 * !THIS FILE IS GENERATED VIA CGNEFF (FILE NO.1) read rtf card append * Topologies generated by * CHARMM General Force Field (CGenFF) program version 1.0.0 * 36 1 ! "penalty" is the highest penalty score of the associated parameters. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. RESI /scrat 0.000 ! param penalty= 108.000 ; charge penalty= 8.368 GROUP ! CHARGE CH_PENALTY ATOM C CG2O2 0.557 ! 7.505 ATOM C1 CG331 -0.270 ! 0.622 ATOM O1 OG2D1 -0.456 ! 0.525 ATOM C2 CG331 -0.270 ! 0.622 ATOM O2 OG302 -0.445 ! 8.368 ATOM C3 CG331 -0.270 ! 0.622 ATOM CT CG301 0.232 ! 4.616 ATOM H01 HGA3 0.090 ! 0.025 ATOM H02 HGR52 0.112 ! 2.610 ATOM H03 HGA3 0.090 ! 0.025 ATOM H04 HGA3 0.090 ! 0.025 ATOM H05 HGA3 0.090 ! 0.025 ATOM H06 HGA3 0.090 ! 0.025 ATOM H07 HGA3 0.090 ! 0.025 ATOM H08 HGA3 0.090 ! 0.025 ATOM H09 HGA3 0.090 ! 0.025 ATOM H10 HGA3 0.090 ! 0.025 BOND C O1 BOND C O2 BOND C H02 BOND C1 CT BOND C1 H03 BOND C1 H06 BOND C1 H09 BOND C2 CT BOND C2 H04 BOND C2 H07 BOND C2 H10 BOND O2 CT BOND C3 CT BOND C3 H01 BOND C3 H05 BOND C3 H08 IMPR C O1 O2 H02 END read param card flex append * Parameters generated by analogy by * CHARMM General Force Field (CGenFF) program version 1.0.0 * ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. BONDS CG2O2 OG2D1 750.00 1.2200 ! PROT adm jr. 5/02/91, acetic acid pure solvent; LIPID methyl acetate CG2O2 OG302 150.00 1.3340 ! LIPID methyl acetate CG2O2 HGR52 348.00 1.0960 ! FORH, formic acid, xxwy CG301 CG331 222.50 1.5380 ! RETINOL TMCH/MECH CG301 OG302 340.00 1.4300 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide CG331 HGA3 322.00 1.1110 ! PROT alkane update, adm jr., 3/2/92 ANGLES OG2D1 CG2O2 OG302 90.00 125.90 160.00 2.25760 ! LIPID acetic acid OG2D1 CG2O2 HGR52 39.00 119.00 ! FORH, formic acid, xxwy OG302 CG2O2 HGR52 47.00 105.00 ! /scrat , from OG311 CG2O2 HGR52, PENALTY= 15 CG331 CG301 CG331 58.35 113.50 11.16 2.56100 ! RETINOL TMCH/MECH CG331 CG301 OG302 75.70 110.10 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha CG301 CG331 HGA3 33.43 110.10 22.53 2.17900 ! RETINOL TMCH/MECH HGA3 CG331 HGA3 35.50 108.40 5.40 1.80200 ! PROT alkane update, adm jr., 3/2/92 CG2O2 OG302 CG301 40.00 109.60 30.00 2.26510 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha DIHEDRALS OG2D1 CG2O2 OG302 CG301 0.9650 1 180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08 OG2D1 CG2O2 OG302 CG301 3.8500 2 180.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide !cacha,corrected kevo, 01/08 HGR52 CG2O2 OG302 CG301 2.0500 2 180.00 ! /scrat , from CG321 CG2O2 OG302 CG301, PENALTY= 108 CG331 CG301 CG331 HGA3 0.1600 3 0.00 ! RETINOL TMCH OG302 CG301 CG331 HGA3 0.1600 3 0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha reset to default by kevo CG331 CG301 OG302 CG2O2 0.0000 3 0.00 ! AMGT, Alpha Methyl Gamma Tert Butyl Glu Acid CDCA Amide, cacha IMPROPERS CG2O2 OG2D1 OG302 HGR52 75.0000 0 0.00 ! /scrat , from CG2O2 OG2D1 OG311 HGR52, PENALTY= 1 END RETURN