[gmx-users] OPLS force field issue....
Sidath Wijesinghe
swijesi at g.clemson.edu
Mon Dec 16 22:06:57 CET 2013
Dear Friends,
i have done a MD simulation using OPLS/AA in lammps which contains 7930
atoms.
i want to run this in Gromacs
so i followed this step
g_x2top -f test.pdb -o np1.top -name np1 -ff oplsaa -pbc ( test.pdb is the
pdb i obtained from my simulation)
after that it was trying to find the parameters from
oplsaa.ff/atomname2type.n2t
There are 23 name to type translations in file oplsaa.ff
Generating bonds from distances...
and i got an error as following
Fatal error:
Could only find a forcefield type for 7100 out of 7930 atoms
For more information and tips for troubleshooting, please check the GROMACS
i have no idea what and where i need to work on to solve this problem.
please be kind enough to help me out with this
--
Sidath Wijesinghe
Graduate Teaching Assistant
Dept Of Chemistry
Clemson University
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