[gmx-users] adding of a new force field in gromacs 4.5.1

Justin A. Lemkul jalemkul at vt.edu
Sun Jan 23 14:07:22 CET 2011

mina Madah wrote:
> Dear all
> I made parameters of my force field for BCN by own that contains  :
> .atp  .rtp  .itp  .n2t  files and put these files in working 
> directory when I used
>  g_x2top  -f conf.gro  -o  -ff command for generating top file faced 
> with this error :
> Expected a string argument for option -ff
> then I deleteed files relating to charm force field and I copied them 
> (my force field files) in charm.ff  in  ... /share/gromacs/top and use 
> g_x2top but charmm force field was deleted from list.
> in older version of gromacs such as 4.0.7, there was a file named FF.dat 
> in which there are a list of force field being in top directory, 
> while there is not FF.dat file in 4.5 version of gromacs. thus, if I 
> want to add a new force field to top directory (as I can use it for 
> g_x2top -ff), how to do that? 
>  any help will highly appreciated.

g_x2top reads .n2t files, so if your force field contains a proper .n2t file, it 
should be possible to select that force field.



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


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