Dump last geometry into pdb
ilya
ily... at gmail.com
Sat Nov 8 23:09:21 UTC 2008
Dear cp2k users!
I can't figure out how to dump last geometry (MD ot GEO_OPT) into pdb
file (DUMP_PDB). Is it possible using add_last? I tried very many
combinations of keys in topology/dump_pdb but it doesn't work.
Moreover in spite of the &EACH GEO_OPT value or common iteration
levels it ALWAYS dumps ONLY first geometry; nothing more. What am i
doing wrong?
Thanks in advance.
Ilya.
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