error in reading amber topology
Geoffrey Wood
ge.f... at gmail.com
Sat Aug 10 15:08:32 UTC 2013
Dear Forum,
I am reading in an amber topology created by tleap (with the corresponding
pdb file created by tleap) but I am getting this error in cp2k (I have no
HX's in either of them)? Does any one know what this is about?
Thanks.
************************************************************
*** ERROR in check_subsys_element (MODULE topology_util) ***
************************************************************
*** Unknown element for KIND <HX>. This problem can be fixed specifying
***
*** properly elements in PDB or specifying a KIND section or getting in
***
*** touch with one of the developers!
***
*** Program stopped at line number 1371 of MODULE topology_util ***
===== Routine Calling Stack =====
7 connectivity_control_check_element_name
6 connectivity_control
5 topology_control
4 fist_init
3 fist_create_force_env
2 qmmm_create_force_env
1 CP2K
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