first derivative of force

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1

Hi all,

I am doing the simulation of anisotropic-NPH. Since the enthalpy can't conserve, I'd like to ask whether lammps can caculate the first derivative of force? Is there any source codes in lammps can do that? Thanks.

Regards,
Yue

2

Hi all,

I am doing the simulation of anisotropic-NPH. Since the enthalpy can't conserve, I'd like to ask whether lammps can caculate the first derivative of force? Is there any source codes in lammps can do that? Thanks.

Regards,
Yue

3

Hi all,

I am doing the simulation of anisotropic-NPH.

what is "anisotropic NPH"?

Since the enthalpy can't conserve,

why not?

I'd like to ask whether lammps can caculate the first derivative of force?

no. not directly.

Is there any source codes in lammps can do that? Thanks.

no.

axel.

4

Hi all,

I am doing the simulation of anisotropic-NPH.

what is "anisotropic NPH"?

fix 1 all nph aniso 1.0 1.0 1000.0

?
I was wondering this too.

http://lammps.sandia.gov/doc/fix_nh.html
(I'm probably misunderstanding what you're trying to do.)

Anyway, calculating the second derivative of the potential is no fun.
Andrew