(no subject)

From: Christian Pilger <cpilger_at_oc30.uni-paderborn.de>
Date: Mon 16 Oct 2000 19:20:20 +0200

Dear Amber Users,

I have a question about RESP. In the manual one control option called
"iunits" is mentioned. By setting this option to 0, the coordinates will
be taken in Angstroems, by setting it to 1, the coordinates will be taken
in Bohrs.
Accidentally I tried both options on the same Gaussian 94 output and got
identcally charges in both cases.
Is this correct or is the option "iunits" not used by the prgram RESP ?
Then, the input of coordinates has to be made in Bohr units ?




 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

Received on Mon Oct 16 2000 - 10:20:20 PDT
Custom Search