ERROR in check_subsys_element (MODULE topology_util)
jadefox337
jadef... at gmail.com
Mon Aug 15 22:22:11 UTC 2011
Hello,
I am running a standard geometric optimization, except that I am
placing an optimized group of HCl + 4 water on a sugar. The optimized
group is in fact ionized HCl that turned into Hydronium+, Cl- and some
water. The program fails with the following (where 59 is the index
of the H of the original HCl and which is now connected to a water):
__________________
************************************************************
*** ERROR in check_subsys_element (MODULE topology_util) ***
************************************************************
*** Unknown element for KIND <59>. This problem can be fixed
specifying ***
*** properly elements in PDB or specifying a KIND section or getting
in ***
*** touch with one of the
developers! ***
__________________________________________
Does anyone have any idea how to fix this problem without actually
moving the H near the Cl (which by the way I did already, and caused
to crash without error explanation - some *btd files were created).
I can supply input if needed.
Thanks much,
Madeleine
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