> For the gaussian calculations i used the R.E.D Server and i compared my
> files with your files given below:
>
> The espot_m1* files look from the format the same, and in the
> concatenated one there are no blanc lines.
ok
> The input1_m1 / input2_m1 file also look similar (only the last
> paragraph differes because i have 4 and here in the example are 2
> orientations).
ok
> When i use espot_m1 as an input for respgen / resp of AMBER i get the
> same problem as before (resp charges correspond to the first molecule of
> the esp-data).
> So it seems to me that the problem lies somewhere in the protocol i used
> for the AMBER stuff.
...
> With the resp charges of the R.E.D. Server (in Mol_m1-o1.mol2) i have
> the following problem:
> My molecule is mesitylene.
> The charges of the hydrogen in the
> methyl-groups are the same (for each group), but all other charges
> differ by each other. Since the molecule is symmetric the charges of all
> 3 methyl-groups should be the same.
Yes
> In your Ethane-1,2-diol example this is not the case (the charges are
> symmetric, how they should be). Am i missing somewhere a flag or
> otherstuff, so that the R.E.D. Server recorgnises the symmetrie of the
> molecule and makes the resp-charges also symmetric?
Chemical equivalencing is defined by Ante_R.E.D. 2.0. in R.E.D. Server
- bugs are always possible since Ante_R.E.D. 2.0 is quite new - We
have already corrected many problems ;-)
PS Then if you want to involve this building block in some
macrostructure building you will have to break the chemical
equivalencing defined by Ante_R.E.D. 2.0...
