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
--
========================================
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
========================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
