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

David van der Spoel spoel at xray.bmc.uu.se
Fri Apr 4 14:40:08 CEST 2008

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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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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