Dear reflector,
I mixed up inputs for 1st and 2nd stage of RESP
calculation in the e-mail. I did do it in the right
order (as attached below).
Thank you Martin for pointing that out to me.
It seems like I am using the right procedure, but not
getting correct charges.
Eva.
--------------------------
2 stage RESP inputs
--------------------------
1st stage 2nd stage
&cntrl &cntrl
qwt=0.0005, nmol=1,
nmol=1, iqopt=2,
ihfree=1 qwt=0.001
&end &end
1 1
DT_HF_noPO2 DT_HF_noPO2
0 31 0 31
8 0 8 -99
6 0 6 0
1 0 1 0
1 0 1 3
6 0 6 -99
1 0 1 -99
8 0 8 -99
6 0 6 -99
1 0 1 -99
7 0 7 -99
6 0 6 -99
1 0 1 -99
6 0 6 -99
6 0 6 0
1 0 1 0
1 0 1 15
1 0 1 15
6 0 6 -99
8 0 8 -99
7 0 7 -99
1 0 1 -99
6 0 6 -99
8 0 8 -99
6 0 6 -99
1 0 1 -99
6 0 6 0
1 0 1 0
1 0 1 27
8 0 8 -99
1 0 1 -99
1 0 1 -99
--- Lepsa <lepsik_at_marilyn.uochb.cas.cz> wrote:
> Dear Eva,
> AFAIK you mingled the inputs for the 1st and 2nd
> stages of RESP. The 1st
> should be: iqopt = 1 (charges reset to zero), qwt =
> 0.0005 (softer fitting
> restraint than for the 2nd stage), and default nmol
> = 1 and ihfree =1. The
> 2nd stage should have values iqopt = 2 (reads in
> charges from the 1st stage
> using '-q resp1.qout' option in the resp executing
> command line), qwt =
> 0.001, and the above two defaults (needn't be
> written in). As for the 2nd
> column of numbers, in the 1st stage you put zeros
> only and in the 2nd stage
> you put -99 to all heavy atoms and
> non-methyl,non-methylene hydrogens. For
> methyl- and methylene-hydrogens (only those and
> maybe some other nonpolar
> groups but not for amine hydrogens, for example) you
> put 0 to the first
> hydrogen and the order number of the above hydrogen
> to the others.
>
> E.g. methyl
> line atom weight ivary
> 33 6 -99
> 34 1 0
> 35 1 34
> 36 1 34
>
> I suppose you put 0 to C atoms, haven't you? Try the
> above procedure, it
> should work.
>
> Best regards,
>
> Martin Lepsik
>
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Received on Tue Oct 09 2001 - 08:54:49 PDT
