one different water model in LAMMPS

Dear LAMMPS users ,

I want to use one different water model that LAMMPS doesn’t support it .
My code is FORTRAN !
Can you please let me know How I can do that ?

Regards,
Saeed.

You can re-write the energy/force evaluations in C by following one of the existing water models or you can implement your Fortran code as a library (see MEAM or REAX) and write a corresponding pair_style to perform the callbacks. In either case you need some basic knowledge of C/C++ programming and how LAMMPS works.

Ray

Dear Ray ,

Thanks for your reply .
Have you seen something like tutorial for doing these kinds of works on lammps ?
Actually I checked lammps COUPLE directory But I don’t have any experience about C/C++ programming !

Regards,
Saeed.

Dear Ray ,

Thanks for your reply .
Have you seen something like tutorial for doing these kinds of works on
lammps ?

there is a whole section in the manual about modifying LAMMPS:
http://lammps.sandia.gov/doc/Section_modify.html
please note, that usually reimplementing a potential in C++ based on a
sufficiently similar existing style is more straightforward than
interfacing a fortran code to C++.
also, you didn't say in which way your water model is different from
the ones listed in the LAMMPS manual. you need to keep in mind, that
LAMMPS does support many more water models, for as long as they can be
represented by the functional forms of the various potential styles
implemented in LAMMPS (and for pairwise interactions, there also are
the tabulated styles).

Actually I checked lammps COUPLE directory But I don't have any experience
about C/C++ programming !

then you need to go and first learn and practice programming with it.
you cannot modify a C++ software without knowing a sufficient
proficiency in C++.
if you don't want to go this way, there also is always the option to
find a collaborator that does not C++ well enough.

axel.

Dear Axel ,

Thanks for your reply .
I want to use TTM3F model of water : http://www.pnl.gov/science/ttm3f.asp
Please let me know If I can use lammps for this model of water .

Regards,
Saeed.

Dear Axel ,

Thanks for your reply .
I want to use TTM3F model of water : http://www.pnl.gov/science/ttm3f.asp
Please let me know If I can use lammps for this model of water .

as far as i can tell, not without some C++ programming.
LAMMPS supports polarizability out of the box only via the core-shell
model and the drude model.

axel.