[gmx-users] force field

Justin Lemkul jalemkul at vt.edu
Wed Dec 5 13:00:11 CET 2012

On 12/4/12 10:22 PM, cuong nguyen wrote:
> Dear gmx users,
> i have got the coordinate and topol files of nonanol from the server:
> http://davapc1.bioch.dundee.ac.uk/prodrg/submit.html
> the .gro file was download from option GROMOS87/GROMACS   polar H's
> only<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg#DRGPOH.GRO>
> and .top file was from
> optionGROMACS<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg#DRGGMX.ITP>
> [D]<http://davapc1.bioch.dundee.ac.uk/cgi-bin/xprodrg/50BEBB0C5FDC000078D6/asdl/DRGGMX.ITP>(topology)
> Please let me know the name of this force field?

"GROMOS87/GROMACS" indicates the GROMOS87 force field in GROMACS format.  The 
GROMOS87 force field is deprecated, so you probably shouldn't be using it since 
far better parameter sets exist.  Also note that PRODRG topologies are generally 
very inaccurate.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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