share/top/dgsolv.dat

   1 ;
   2 ; Atomic solvation parameters: i.e. free energy of solvation (kcal/mol) per
   3 ; unit of solvent exposed area (A^2). The atomnames are really atomtypes!
   4 ;
   5 ; Data from Eisenberg and McLachlan, Nature 319 (1986), 199-203
   6 ; These numbers are for united atoms.
   7 ;
   8 ; Read this only using the function get_dgsolv (include "atomprop.h")
   9 ;
  10 ???     C               0.016
  11 ???     N               -0.006
  12 ???     O               -0.006
  13 ; In the original paper by Eisenberg and McLachlan, GLU and ASP sidechains
  14 ; have one negative oxygen atom (OM) and normal (O). The OM is then selected
  15 ; to be the most solvent accessible one. Since in a simulation
  16 ; such sidechains will usually flip around anyway we average the constants
  17 ; here, so OM' = (OM + O)/2
  18 ;???    OM              -0.024
  19 ???     OM              -0.015
  20 ???     NL              -0.050
  21 ???     S               0.021
  22 ???     H               0.0
  23 ; Right now the data from the ref below are *not* used!
  24 ; Data are taken from Wang et al. J Phys Chem B 105 (2001) p 5055-5067
  25 ; to be more precise this is from table 4, model 4
  26 ;
  27 ;???    C3              0.0117970
  28 ;???    C2              -0.0183314
  29 ;???    C1              -0.4449764
  30 ;???    CT              0.0697875
  31 ;???    CA              -0.0480703
  32 ;???    CD2             -0.1236206
  33 ;???    CD1             -0.1226437
  34 ;???    CD              0.0246029
  35 ;???    CS              -0.0061025
  36 ;???    CO              -0.1178312
  37 ;???    CN              0.0208413
  38 ;???    F               0.0194227
  39 ;???    Cl              -0.0015111
  40 ;???    Br              -0.0068335
  41 ;???    I               -0.0066410
  42 ;???    HCT3            -0.0061394
  43 ;???    HCT2            -0.0365374
  44 ;???    HC              -0.0365374
  45 ;???    HCT1            -0.0215288
  46 ;???    HCT             0.0062124
  47 ;???    HCD2            0.1459805
  48 ;???    HCD1            0.0820232
  49 ;???    HCD             0.1036663
  50 ;???    HCA             0.0220654
  51 ;???    HCS             0.0100682
  52 ;???    HO              -0.0029297
  53 ;???    HN              -0.2363502
  54 ;???    HS              0.0377756
  55 ;???    OA              -0.3006240
  56 ;???    OC              -0.0816844
  57 ;???    O               -0.1357120
  58 ;???    OS              0.1176048
  59 ;???    OOH             -0.1421025
  60 ;???    SH              -0.0372476
  61 ;???    SS              -0.0121603
  62 ;???    SP              -0.0477491
  63 ;???    NS              -0.1143369
  64 ;???    ND2             -0.3270664
  65 ;???    ND3             -0.4072273
  66 ;???    NO              0.7646976
  67 ;???    NH2             0.5234891
  68 ;???    NH1             -0.3474580
  69 ;???    N               -0.4713683
  70 ;???    NTH2            0.2720645
  71 ;???    NTH             0.0325122
  72 ;???    NT              -0.3476829
  73 ;???    P3              1.5160293
  74 ;???    P4              -0.2509340
  75 ;???    O-              -1.2154901
  76 ;???    OA-             -2.1887474
  77 ;???    S-              -1.1141940
  78 ;???    HN+             -1.3254553
  79 ;???    NT+             6.2614711
  80 ;???    ND+             -5.7053672
  81 ;???    N+              2.6350040