dear nwchem users
I am trying to run qm/mm example6 provided in nwchem website, but the example fails. Here is the input taken from the nwchem web page.
start wtr
permanent_dir ./perm
scratch_dir ./data
prepare
source wtr0.pdb
new_top new_seq
new_rst
modify segment 1 quantum
center
orient
solvate box 3.0
update lists
ignore
write wtr_ref.rst
write wtr_ref.pdb
end
task prepare
md
system wtr_ref
end
basis
* library "6-31G"
end
dft
xc b3lyp
end
qmmm
bq_zone 3.0
end
task qmmm dft energy
task qmmm esp
The error message reads as follows.
Created fragment WTR.frg_TMP
Unresolved atom types in fragment WTR
**********
* 0: pre_mkfrg failed 9999
**********
The error message indicate that atom types in fragment WTR are not found, but this is example file on the nwchem tutorial.
The corresponding fragment file wtr.frg was downloaded. Do I need other files which are not described on the web page?
|