Dear Amber Users,
I wish to use two or more conformations of the same, neutral molecule to
perform the charge fitting.
However, I have some problems in understanding the resp-input files for
mutliple conformation charge fit given in the "resp_charge_fit"-directory
and establishing a connection between these file and the description of
the resp-input in the manual.
I included the "bis_1.in"-file from the bis-napthyl example.
resp-charges for bis-napthyl
&cntrl
nmol=2, ioutopt=1, ihfree=1
&end
1.0
napthyl 1-
-99 29 Why is there a "-99" in the first place ? It can't be that
6 0 this molecule has a total charge of -99.
6 0
. .
. .
. .
1 0
1 0
1.0
napthyl 1-
-99 29 same problem at the beginning of the 2nd conformation
6 0
. .
. .
. .
1 0
13 -1.000 I do not understand this part at all. What is defined here?
1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26
1 27 2 20 2 25 2 26 2 27
...
Can anybody help me ?
Regards,
Christian
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Christian Pilger Uni-GH Paderborn
FB 13 - Organische Chemie
Warburger Str. 100
D-33098 Paderborn/Germany
Tel.: 05251-60279/-602183
Fax : 05251-603245 email: cpilger_at_oc30.uni-paderborn.de
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Received on Tue Oct 17 2000 - 07:38:44 PDT
