[gmx-users] coordinate file is mandatory?

Rongliang Wu wurl04 at iccas.ac.cn
Fri Jan 13 08:28:39 CET 2006

Hello gmx-users,
       since after EM the output coordinate file follows what the top file signifies, then the atom names and the coordinates of the initial file will be mandatory in GROMACS. even for molecules with dummies, i can signify any atom as dummy, for after EM the coordinate of the dummy will become appropriate. am i right? or there are something i did not think of?



Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences

          wurl04 at iccas.ac.cn

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