[ESPResSo-users] Tabulated angle potential

[Vincent Ustach]

Hello everyone,

I am working on simulating a polymer with tabulated potentials. I noticed that the distribution of the bond angles is centered about the wrong angle, so I checked my method by comparing the built-in angle potentials- angle_cosine, angle_cossquared, and angle_harmonic with equivalent tabulated potentials. The three attached .m files creates data that I've copied into files for Espresso to read- all I do is add the header

#1001 0 3.14159

Attached please find the script I have used to run the simulation as well as histograms for the built-in and tabulated potentials. Each set of data represent bond angle distributions for a 100-mer (entered as an argument of the execution command).

Any advice to input the tabulated potential correctly is most welcome. And sorry to attach so many files!

Thank you,

--Vincent Ustach

angle_cosine.m
Description: Text Data

angle_cosinesq.m
Description: Text Data

angle_harmonic.m
Description: Text Data

polymer_diffusion_0.tcl
Description: Tcl script

cosine_angle_discrep.png
Description: PNG image

cossq_angle_discrep.png
Description: PNG image

harmonic_angle_discrep_nopendant.png
Description: PNG image