[gmx-users] atomtypes, parameters in file do not match parameters in manual

Andreas Kring akring1729 at gmail.com
Fri Apr 4 13:33:55 CEST 2008

Hello all.

I'm new to Gromacs, so sorry for this (probably naive) question:

In Table 5.3 in the Gromacs manual version 3.3, the parameters for 
[atomtypes] are: atom type, mass, charge, particle type, V and W.

In the Gromacs directory containing the the force fields 
(/usr/local/gromacs/share/gromacs/top on my machine) the ffoplsaanb.itp 
file begins with the following lines:

[ atomtypes ]
; full atom descriptions are available in ffoplsaa.atp
; name  bond_type    mass    charge   ptype          sigma      epsilon
  opls_001   C   6      12.01100     0.500       A    3.75000e-01 
4.39320e-01 ; SIG

Why do the manual parameters not match the parameters in the file?
Which of the two are correct?

Kind regards

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