Dear,
I have three problems to be solve by your help.
1, I am building a non-periodical combination box with two materials. one is solvent tetrahydrofuran(THF) and i find the C-H-O potential in this website: http://www.ctcms.nist.gov/potentials/. Is that correct to use? The other is Li3AlH6 and i can not find any potential related to Li-compouds, but i find a potential NiAlH4 in lammps potential data. Is there any help that you can support to solve this promblem? Finally, how to define the total potential of tetrahydrofuran and Li3AlH6?Could you give me some advice?
2, How to build a box with solvent tetrahydrofuran in lammps? I can build a solvent tetrahydrofuran in material studio,but i can not convert the atom coordinate to input file in lammps, could you help me to solve this problem?
Really appreciate to you. Look forwards your news soon!
Regards,
Huize Yu
Dear,
I have three problems to be solve by your help.
1, I am building a non-periodical combination box with two materials. one is
solvent tetrahydrofuran(THF) and i find the C-H-O potential in this website:
http://www.ctcms.nist.gov/potentials/. Is that correct to use? The other is
there is not *the* correct potential. with empirical potentials there
are always tradeoffs between computational effort and transferability.
do will do yourself a favor, if you don't try to run any MD
simulations until you understand this concept.
Li3AlH6 and i can not find any potential related to Li-compouds, but i find
a potential NiAlH4 in lammps potential data. Is there any help that you can
support to solve this promblem? Finally, how to define the total potential
of tetrahydrofuran and Li3AlH6?Could you give me some advice?
take a class in MD. understand how force fields work. practice. search
the literature, if somebody has done something you need already and
how well those parameters fit your needs (or discover that what you
want to do is impossible with this kind of model). while the physical
foundation of classical MD simulations is simple, its implications and
correct(!) implementation is far less so and having run a simulation
without crashing, doesn't mean that you have generated meaningful
data.
2, How to build a box with solvent tetrahydrofuran in lammps? I can build a
solvent tetrahydrofuran in material studio,but i can not convert the atom
coordinate to input file in lammps, could you help me to solve this problem?
Really appreciate to you. Look forwards your news soon!
please spend some time to read documentation and online resources more
carefully. there are plenty of ways to feed data into LAMMPS. some
pointers are given here: http://lammps.sandia.gov/prepost.html
...and there are plenty of discussions in the mailing list archives:
http://lammps.sandia.gov/mail.html
axel.