[gmx-users] which charge is used in gromacs program

GZ Zhang zgz215 at gmail.com
Wed Aug 31 23:18:44 CEST 2011


      I have a question about the charge defined in the topology file.
      It seems to me that the charge for each atom apprears twice in
different sections of the topology files.
      One is
[ atomtypes ]
;name     mass      charge   ptype   c6            c12

      The other is
[ atoms ]
; id    at type res nr  residu name at name cg nr   charge
       And the charge number in [ atomtypes ] are always 0.0.
       Which one is actually read by gromacs program ?


        Guozhen Zhang
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