Re: [Apbs-users] \[Apbs\-users\] \\[Apbs\\-users\\] How do I calculate a binding energy\\?

[Nathan B. <ba...@bi...>]

read
    mol pqr aa0007.pdb.pqr
    mol pqr aa0007_l.pdb.pqr
    mol pqr aa0007_r.pdb.pqr 
end
elec name com_water
    mg-auto
    dime 129 129 161
    cglen 67.1730022431 91.7640008927 160.236001968
    cgcent mol 1
    fglen 44.7820014954 61.1760005951 106.824001312
    fgcent mol 1
    mol 1
    lpbe
    bcfl sdh
    pdie 2.0000
    sdie 78.5400
    srfm smol
    chgm spl2
    sdens 10.00
    srad 1.40
    swin 0.30
    temp 298.15
    calcenergy total
    calcforce no
end
elec name lig_water
    mg-auto
    dime 129 129 161
    cglen 37.1115002633 46.1235008239 160.236001968
    cgcent mol 1
    fglen 24.7410001755 30.7490005493 106.824001312
    fgcent mol 1
    mol 2
    lpbe
    bcfl sdh
    pdie 2.0000
    sdie 78.5400
    srfm smol
    chgm spl2
    sdens 10.00
    srad 1.40
    swin 0.30
    temp 298.15
    calcenergy total
    calcforce no
end
elec name rec_water
    mg-auto
    dime 129 129 161
    cglen 67.1730022431 91.7640008927 160.236001968
    cgcent mol 1
    fglen 44.7820014954 61.1760005951 106.824001312
    fgcent mol 1
    mol 3
    lpbe
    bcfl sdh
    pdie 2.0000
    sdie 78.5400
    srfm smol
    chgm spl2
    sdens 10.00
    srad 1.40
    swin 0.30
    temp 298.15
    calcenergy total
    calcforce no
end
print energy com_water - lig_water - rec_water end
quit