Quoting JunJun Liu <ljjlp03.gmail.com>:
> Thanks to Ilyas and Francois! I have a further question on this issue. I
> got the following charge constraints with R.E.D.II for a multi-orientation
> calculation. According to my understanding, it means the sum of atom 1
> from all molecule orientation is constrained to be zero. And so does to
> atom 2 in all molecules, atom 3 in all molecules.... But this is nonsense
> to me. Or does the charge constraint input have another definiation method
> for multi-molecules? Thanks!
Here I think you mix up intra or inter-molecular charge restraint with multiple
structure (structure= molecule or conformation or orientation) charge
restraint.
Please look at the RESP inputs in a R.E.DD.B. project, for instance the F-60:
Intra and/or inter-molecular charge restraints for atom or group of atoms
6 0.000000
1 10 1 11 1 12 1 13 5 1 5 2
6 0.000000
1 1 1 2 1 3 1 4 5 3 5 4
Inter-'molecular' charge equivalencing (i.e. for different orientations or
conformations)
4
1 1 2 1 3 1 4 1
4
1 2 2 2 3 2 4 2
4
1 3 2 3 3 3 4 3
...
Inter-'molecular' charge equivalencing (i.e. for different molecules)
8
5 1 17 1 29 1 41 1 53 1 59 1 65 1 71 1
8
5 2 17 2 29 2 41 2 53 2 59 2 65 2 71 2
Also look at the RESP manual...
regards, F.
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Received on Fri May 26 2006 - 21:05:21 PDT
