[gmx-users] electron density .dat file

[Jian Dai]

Hello, all:
I'm not sure how to make the .dat file in calculating the electron density,
for example,
If I have cholesterol.itp like:
;   nr    type   resnr  residu    atom    cgnr    charge   ; total charge
     1     CH3       1    CHOL     C1        1     0
     2      CB       1    CHOL     C2         2     0
     3     CH2       1    CHOL     C3        3     0
     4     CH2       1    CHOL     C4        4     0
     5     CH1       1    CHOL     C5        5     0.14 ; charges adopted
     6      OA       1    CHOL     O6         5     -0.54 ; from Retinol in
     7      HO       1    CHOL     H          5      0.40 ; ffgmx.rtp
     ...................................................

shall I make electron_CHO.dat like:
29
C1 =6
C2 =6
C3 =6
C4 =6
C5 =6.14
O6 = 7.46
H = 1.4
....................................
or like:
29
C1 =6
C2 =6
C3 =6
C4 =6
C5 = 5.76
O6 = 8.54
H =  0.6
................................

I mean, shall I add or subtract the partial charge?
Thank you in advance and happy Thanksgiving.
Jian
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