Hello, all:<br>I'm not sure how to make the .dat file in calculating the electron density, for example,<br>If I have cholesterol.itp like:<br>; nr type resnr residu atom cgnr charge ; total charge<br> 1 CH3 1 CHOL C1 1 0
<br> 2 CB 1 CHOL C2 2 0<br> 3 CH2 1 CHOL C3 3 0<br> 4 CH2 1 CHOL C4 4 0<br> 5 CH1 1 CHOL C5 5
0.14 ; charges adopted<br> 6 OA 1 CHOL O6 5 -0.54 ; from Retinol in<br> 7 HO 1 CHOL H 5 0.40 ; ffgmx.rtp<br> ...................................................
<br><br>shall I make electron_CHO.dat like:<br>29<br>C1 =6<br>C2 =6<br>C3 =6 <br>C4 =6<br>C5 =6.14<br>O6 = 7.46<br>H = 1.4<br>....................................<br>or like:<br>29<br>
C1 =6<br>
C2 =6<br>
C3 =6 <br>
C4 =6<br>
C5 = 5.76<br>
O6 = 8.54<br>
H = 0.6<br>................................<br><br>I mean, shall I add or subtract the partial charge?<br>Thank you in advance and happy Thanksgiving.<br>Jian<br>