Constraint warning with AMBER PDB file
duu... at gmail.com
Thu Feb 11 19:46:40 UTC 2010
I have been getting this warning when I try to run a calculation using PDB
and topology files generated by AMBER.
The idea was to apply a constraint to the HBONDS
*** 12:36:25 WARNING in topology_constraint_util:print_warning_molname
*** err=-300 MOLNAME (MOL) was defined for constraints, but this
*** molecule name is not defined. Please check carefully your PDB, PSF
*** (has priority over PDB) or input driven CP2K coordinates. In case you
*** may not find the reason for this warning it may be a good idea to
*** print all molecule information (including kind name) activating the
*** print_key MOLECULES specific of the SUBSYS%PRINT section.
*** /opt/cp2k/makefiles/../src/topology_constraint_util.F line 1374
Using the print key it talks about prints gives molecule names like MOL0
etc, all other parameters appear to be read correctly though.
The cp2k executable I am using is about a day old.
Inputs has been uploaded to the site
Any ideas is appreciated, thanks.
PS: this is s test that reproduces an error I am getting with different
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