Dear LAMMPS users,
My system is composed by a polymer chain made by two types of beads (atom
type 1 and 3) on a surface (atom type 2, which are fixed). I would like to
use the compute ti command to compute the adsorption free energy of the
polymer on the surface.
I considered f(lambda) = lambda and df(lambda)/dlambda = 1.
Lambda is varying between 0.01 and 1.
I would like to scale by the prefactor lambda the interaction parameter
between the atom type 2 and 3 (that is to say, between the polymer and the
surface).
I got the error message "ERROR: Numeric index is out of bounds
(../force.cpp:753)".
The part of the code related is the following :
variable lambda equal ramp(0.01,1)
variable dlambda equal 1
fix Eps all adapt 100 pair lj/cut epsilon 2 3 v_lambda
compute ThermoInt all ti 2*3 lj/cut v_lambda v_dlambda
I got the error message after the compute ti line. I cannot figure out why
this error occurred.
Any help or idea will be welcome.
I attached the corresponding data file.
I am using the 2015 version of LAMMPS on OS X.
system.data (160 KB)
Dear LAMMPS users,
My system is composed by a polymer chain made by two types of beads (atom
type 1 and 3) on a surface (atom type 2, which are fixed). I would like to
use the compute ti command to compute the adsorption free energy of the
polymer on the surface.
I considered f(lambda) = lambda and df(lambda)/dlambda = 1.
Lambda is varying between 0.01 and 1.
I would like to scale by the prefactor lambda the interaction parameter
between the atom type 2 and 3 (that is to say, between the polymer and the
surface).
I got the error message "ERROR: Numeric index is out of bounds
(../force.cpp:753)".
The part of the code related is the following :
variable lambda equal ramp(0.01,1)
variable dlambda equal 1
fix Eps all adapt 100 pair lj/cut epsilon 2 3 v_lambda
compute ThermoInt all ti 2*3 lj/cut v_lambda v_dlambda
I got the error message after the compute ti line. I cannot figure out why
this error occurred.
please compare that line to the documentation _very_ _carefully_. the
order of keywords is incorrect. if i correct it, your input can run.
axel.
Thank you very much for your response.
Indeed, the line "computeThermoInt all ti lj/cut 1*3 v_lambda v_dlambda"
works now.
Best regards,
Elsa