hi everyone
i am new for the lammps
i want to simulate the water molecule
i want to make input file
but i dont have data file for water molecule
how can i generate water cordinates.
how should i take initial cordinates
please help me
thanks
naresh
hi everyone
i am new for the lammps
i want to simulate the water molecule
a single water molecule???
i want to make input file
but i dont have data file for water molecule
how can i generate water cordinates.
the relative coordinates (OH bond length, HOH angle)
in a water molecule are determined by the water potential
that you want to use. you'll also need the potential parameters.
you have to make a choice which model to use and then
you can build an input. there are multiple ways to do that,
e.g. write a small program to create those coordinates
or convert an existing and pre-equilibrated restart to a data file.
how should i take initial cordinates
please help me
i suggest you also look for somebody within your environment
that has experience in MD and talk to that person about how to
run MD (at all and then correctly). a mailing list is no replacement
for getting some basic training.
axel.