Andreas Kring wrote:
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?
Hm Iäm sure you know the answer to that one.
Which of the two are correct?
The files.
Kind regards
Andreas
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