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[ESPResSo] Generalized Lennard-Jones Potential
From: |
Lorenzo Isella |
Subject: |
[ESPResSo] Generalized Lennard-Jones Potential |
Date: |
Thu, 06 Dec 2007 22:34:11 +0100 |
User-agent: |
Icedove 1.5.0.14pre (X11/20071020) |
Dear All,
I am trying to simulate a system interacting with a generalized
Lennard-Jones(LJ) potential.
However, when I try running the simulation I get the following error
message:
excessive parameter/unknown interaction type "lj-gen" in parsing non
bonded interaction
while executing
"inter 0 0 lj-gen $eps $sig $cut $shift $r_off $e1 $e2"
I think I should have enabled an extra feature in the configuration
file, but looking at the part dealing with the interaction:
/**********************************************************************/
/* interactions */
/**********************************************************************/
#define TABULATED
#define LENNARD_JONES
#define SMOOTH_STEP
#define BMHTF_NACL
#define LJ_WARN_WHEN_CLOSE
#define MORSE
#define LJCOS
#define LJCOS2
#define BUCKINGHAM
#define SOFT_SPHERE
/* Note: Activate ONLY ONE bonded angle potential out of the following! */
/* #define BOND_ANGLE_HARMONIC */
#define BOND_ANGLE_COSINE
/* #define BOND_ANGLE_COSSQUARE */
it is hard for me to tell what went wrong...I enabled pretty much every
sort of interaction, but I cannot see anything looking like a
generalized LJ potential.
Am I missing the obvious?
Many thanks
Lorenzo Isella
- [ESPResSo] Generalized Lennard-Jones Potential,
Lorenzo Isella <=