[gmx-users] adding of a new force field in gromacs 4.5.1
mina.maddah at yahoo.com
Sun Jan 23 11:15:28 CET 2011
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.
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