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[ESPResSo-users] Tabulated angle potential

From: Vincent Ustach
Subject: [ESPResSo-users] Tabulated angle potential
Date: Sun, 24 Aug 2014 23:09:14 -0700

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

Attachment: angle_cosine.m
Description: Text Data

Attachment: angle_cosinesq.m
Description: Text Data

Attachment: angle_harmonic.m
Description: Text Data

Attachment: polymer_diffusion_0.tcl
Description: Tcl script

Attachment: cosine_angle_discrep.png
Description: PNG image

Attachment: cossq_angle_discrep.png
Description: PNG image

Attachment: harmonic_angle_discrep_nopendant.png
Description: PNG image

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