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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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