RDF

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1

Dear all,
I am calculating RDF for CuZr melt, as mentioned below
Compute myRDF all rdf 100
Fix 1 all ave/time 5 1 100 c_myRDF file cuzr.rdf mode vector
Fix 2 all npt temp 50.0 2500.0 100.0 iso 0.0 0.0 1000.0
Run 5000000

I want to calculate RDF at particular temp say 200, 400,…,2500
How can i do ?because using above program line it calculates all rdf for all steps,and i would not able to know which rdf at which temp.
Any advise will be appriciated.

Thanks in advance
Regards
Anik

2

Dear all,
I am calculating RDF for CuZr melt, as mentioned below
Compute myRDF all rdf 100
Fix 1 all ave/time 5 1 100 c_myRDF file cuzr.rdf mode vector
Fix 2 all npt temp 50.0 2500.0 100.0 iso 0.0 0.0 1000.0
Run 5000000

I want to calculate RDF at particular temp say 200, 400,.........,2500
How can i do ?because using above program line it calculates all rdf for all
steps,and i would not able to know which rdf at which temp.

it makes no sense at all to compute an RDF *during* a temperature ramp.

you *do* need an equilibrium system or else the information is useless.

thus so you have to ramp the temperature a bit, equilibrate, compute
RDF at constant temperature
and then rinse and repeat.

axel

3

And you could do the sequequence of steps Axel
outlined (rinse, repeat) in one script using
a loop. See the doc page for the jump command.

Steve