[gmx-users] MW4?

Outi Maija Salo osalo at messi.uku.fi
Wed Jan 8 11:24:21 CET 2003


I am trying to do an MD run for my protein using opls force field and
tip4p water.

When I did genbox the program said that:

Output configuration contains 128066 atoms in 31018 residues
WARNING: masses will be determined based on residue and atom names,
         this can deviate from the real mass of the atom type
Opening library file /appl2/gromacs-3.1.4/share/top/atommass.dat
Mass of atom SOL MW4 set to 12.011
Volume                 :     991.746 (nm^3)
Density                :     1606.13 (g/l)
Number of SOL molecules:  30678

Should not this SOL MW4 be a dummy atom and thus set to 0.0 ???
There is no such SOL  MW4 in atommass.dat. Should I add it?

Thanks in advance!

Outi Salo

  Outi Salo
  Department of Pharmaceutical Chemistry
  University of Kuopio
  P.O. Box 1627
  FIN-70211 Kuopio

  Phone: +358-(0)17-162462
  Fax: +358-(0)17-162456
  E-mail: outi.salo at uku.fi

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