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

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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