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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