error in reading amber topology

Geoffrey Wood ge.f... at gmail.com
Sat Aug 10 17:08:32 CEST 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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