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
Andreas
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