[gmx-users] atom names in ffbonded.itp (oplsaa.ff)

mu xiaojia muxiaojia2010 at gmail.com
Wed Oct 19 06:50:49 CEST 2011

Dear gmx-users,

Does anyone know where can I find any explanations about the atom names in
ffbonded.itp file in oplsaa.ff? I am trying to compare the amino acids'
parameters in gromacs 4.5.4 with in tinker. Or where to find the default
parameters gromacs takes for amino acids in its aminoacids.rtp file?

For example, it is hard to guess what are C*, C_2  and C= in ffbonded.itp

 C*    HC      1    0.10800   284512.0   ;
  C     C3      1    0.15220   265265.6   ; END
  C_2   C3      1    0.15220   265265.6   ; END
C=     C=     HC      1   120.000    292.880   ; wlj
  C      C=     HC      1   119.700    292.880   ;


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