sgr... at gmail.com
Tue Feb 15 16:21:46 CET 2011
I'm trying, for the first time, to run a QM/MM simulation on a
I checked accurately my input, but I'm not still able to solve this
*** Detected a non contiguous molecule!! Too late at this stage ***
*** everything should be already ordered! Try with the keyword ***
*** reordering.. It may help!
I'm using an Amber topology and coordinates from a pdb file.
I've also used the REORDER keyword but it does not work.
Does Anybody have experience with this error?
Thanks in advance
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