Thank you for your reply. you are right, however, the provided dreiding ff
is not formatted as .frc file but it is available as dreiding.off which I
think can not be used by msi2lmp.
Searching google for "dreiding.off", this dreiding.off file appears to
be distributed by Acrylis as well. I did not find a freely available
public version of this particular file. But there is a "dreiding.lib"
file available on the GULP web site.
(I suppose one can always read the original 1990 paper which publishes
the basic set of Dreiding parameters.)
I am I wonder if there is any way to convert
available .off file the suitable .frc file.
(at least not for free. I'm assuming Acrylis software is not free.)
I'm not a skilled programmer,
but think it can be done through programming.
I suspect many LAMMPS users are comfortable with being required to do
a little programming. I'm hoping to make it easier.
There is a "moltemplate" molecule building program for LAMMPS. I have
been shamelessly promoting this program on the LAMMPS mailing list
That program can create LAMMPS data files and input scripts, create
bonded angle interactions, and automatically assign force-field
parameters according to atom type. (The upcomming version supports
AMBER's GAFF force field.) It should be possible to create an .LT
file which contains the DREIDING force-field parameters, but I can not
promise that I will have time to do this. Perhaps someone else is
willing to convert the "dreiding.lib" file into .LT format? (and test
to make sure it is working?)
I can definitely help too.
(Moltemplate can assign two-body bond parameters by atom type, but
this feature is not yet documented. This feature would be needed to
convert the dreiding force field into LT (moltemplate) format. I will
update the documentation soon, but am also happy to explain how this
works by email, if anyone wants to try converting force-fields into LT
format. I just don't have the time or knowledge to test the results.)