[gmx-users] g_sas

[parinald at unsl.edu.ar]

Hello:
      I try to calculate dG solvation for my non-protein molècule.
 I use   g_sas  -dgs 0   ,but I can`t understand the results in dgsolv.dat,
the program is only for protein?.


Here is piece of dgsolv.dat:


this only using the function get_dgsolv (include "atomprop.h")
;
???     C               0.016
???     N               -0.006
???     O               -0.006
; In the original paper by Eisenberg and McLachlan, GLU and ASP sidechains
; have one negative oxygen atom (OM) and normal (O). The OM is then selected
; to be the most solvent accessible one. Since in a simulation
; such sidechains will usually flip around anyway we average the constants
; here, so OM' = (OM + O)/2
;???    OM              -0.024
???     OM              -0.015
???     NL              -0.050
???     S               0.021
???     H               0.0
; Right now the data from the ref below are *not* used!
; Data are taken from Wang et al. J Phys Chem B 105 (2001) p 5055-5067
; to be more precise this is from table 4, model 4
;
;???    C3              0.0117970
;???    C2              -0.0183314
;???    C1              -0.4449764
;???    CT              0.0697875
;???    CA              -0.0480703
;???    CD2             -0.1236206
;???    CD1             -0.1226437
;???    CD              0.0246029
;???    CS              -0.0061025
;???    CO              -0.1178312
;???    CN              0.0208413
;???    F               0.0194227
;???    Cl              -0.0015111
;???    Br              -0.0068335
;???    I               -0.0066410
;???    HCT3            -0.0061394
;???    HCT2            -0.0365374
;???    HC              -0.0365374
;???    HCT1            -0.0215288
;???    HCT             0.0062124
;???    HCD2            0.1459805
;???    HCD1            0.0820232
;???    HCD             0.1036663
;???    HCA             0.0220654
;???    HCS             0.0100682
;???    HO              -0.0029297
;???    HN              -0.2363502
;???    HS              0.0377756
;???    OA              -0.3006240
;???    OC              -0.0816844
;???    O               -0.1357120
;???    OS              0.1176048
;???    OOH             -0.1421025
;???    SH              -0.0372476
;???    SS              -0.0121603
;???    SP              -0.0477491
;???    NS              -0.1143369
;???    ND2             -0.3270664
;???    ND3             -0.4072273
;???    NO              0.7646976
;???    NH2             0.5234891
;???    NH1             -0.3474580
;???    N               -0.4713683
;???    NTH2            0.2720645
;???    NTH             0.0325122
;???    NT              -0.3476829
;???    P3              1.5160293
;???    P4              -0.2509340
;???    O-              -1.2154901
;???    OA-             -2.1887474
;???    S-              -1.1141940
;???    HN+             -1.3254553
;???    NT+             6.2614711
;???    ND+             -5.7053672
;???    N+              2.6350040