From: Elsa F. Sousa Henriques (Henriques_at_fias.uni-frankfurt.de)
Date: Wed May 03 2006 - 02:59:26 CDT
I'm trying to impose an artificial bond between a dummy atom and a
hydroxyl oxygen in my molecule, but I get the following error from namd:
> Charm++ fatal error:
> FATAL ERROR: Asymmetric water molecule found??? This can't be right.
It looks like the problem lies in the fact that my oxygen is (also)
bonded to a hydrogen, because if I impose such an artificial bond
between my dummy and another oxygen without any hydrogen bonded to it,
the program runs fine.
At first I though the 'rigidBonds' set to 'all' had something to do
with it so I set it to 'water' only, but the problem remains.
Any idea on how to go around this? Any suggestion would be greatly
P.S.: I am running NAMD 2.6b1 for Linux-i686
-- Elsa Henriques, Ph.D. Frankfurt Institute for Advanced Studies Tel: +49 (0)69 798 47502 Max von Laue Str. 1, room 1.215 Fax: +49 (0)69 798 47611 60438 Frankfurt am Main, Germany E-mail: Henriques_at_fias.uni-frankfurt.de http://www.fias.uni-frankfurt.de/home/solovyov/MEMBERS/henriques.html .-. .-. .-. .-. .-. .-. .-. .-. .-. .-. X|||\ /|||X|||\ /|||X|||\ /|||X|||\ /|||X|||\ /|||X.-. .-. \|||X|||/ "There is no gene for the human spirit" |||\ /|||X `-' `-' \|||X|||/ \|||X|||/ \|||X|||/ \|||X|||/ \|||X|||/ `-' `-' `-' `-' `-' `-' `-' `-' `-' `-' in Gattaca(1997)
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