Quoting JunJun Liu <ljjlp03.gmail.com>:
> I found the following information in the output of my first stage resp
> fit. I know the first column is the atom serial number, but what do the
> followed three digit stand for? Can anybody who knows please tell me?
>
> ===========================================
> there are 3 charge constraints:
>
> 1 1 0 1
> 2 1 0 1
> 3 1 0 1
> 4 1 0 1
> 5 1 0 1
> 6 1 0 1
> 7 0 0 1
> 8 0 0 1
> 9 0 0 1
> 10 0 0 1
> 11 0 0 1
> 12 0 0 1
> 13 0 0 1
> 14 0 0 1
> 15 0 0 1
> 16 0 0 1
> 17 0 1 1
> 18 0 1 1
> 19 0 1 1
> 20 0 1 1
> 21 0 1 1
> 22 0 1 1
> =======================================
Do you want to derive RESP for a central aminoacid such as ACE-AA-NME ?
You have three restraints in your fit:
- the 2dn column: the total charge of the ACE atom = 0
- the 3rd column: the total charge of the NME atom = 0
- the 4th column: define the total charge of your whole molecule
regards, Francois
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Received on Fri May 26 2006 - 21:05:20 PDT
