From bd826de2f539f2e48c8c01d2d7f9f34c7e97104a Mon Sep 17 00:00:00 2001 From: Samo Penic <samo.penic@gmail.com> Date: Fri, 13 May 2016 07:43:27 +0000 Subject: [PATCH] Fix in trisurf output, inhibiting print of successful reconstruction. Multiple fixes and improvements in python module. Added symlinking of tapes into the running directories and dumping tapes from snapshots into tape files. --- src/tape | 62 +++++++++++++++++++++++++++---- 1 files changed, 54 insertions(+), 8 deletions(-) diff --git a/src/tape b/src/tape index 38518d3..baaac60 100644 --- a/src/tape +++ b/src/tape @@ -1,13 +1,47 @@ ####### Vesicle definitions ########### # nshell is a number of divisions of dipyramid -nshell=17 -# dmax is the square of the bond length -dmax=1.67 -# bending rigidity of the membrane -xk0=25.0 -# max step size +nshell=5 +# dmax is the max. bond length (in units l_min) +dmax=1.7 +# dmin_interspecies in the min. dist. between different vertex species (in units l_min) +dmin_interspecies=1.2 +# bending rigidity of the membrane (in units kT) +xk0=10.0 +# max step size (in units l_min) stepsize=0.15 +# Pressure calculations +# (pswitch=1: calc. p*dV energy contribution) +pswitch = 0 +# pressure difference: p_inside - p_outside (in units kT/l_min^3): +pressure=0.0 + +#Constant volume constraint (0 disable constant volume, 1 enable wiht additional vertex move, 2 enable with epsvol) +constvolswitch=2 +constvolprecision=1e-14 + +#Constant area constraint (0 disable constant area, 2 enable constant area with epsarea) +constareaswitch=2 + +####### Polymer (brush) definitions ########### +# npoly is a number of polymers attached to npoly distinct vertices on vesicle +npoly=2 +# nmono is a number of monomers in each polymer +nmono=10 +# Spring constant between monomers of the polymer +k_spring=800 + +####### Filament (inside the vesicle) definitions ########### +# nfil is a number of filaments inside the vesicle +nfil=0 +# nfono is a number of monomers in each filament +nfono=300 +# Persistence lenght of the filaments (in units l_min) +xi=0 + +####### Nucleus (inside the vesicle) ########### +# Radius of an impenetrable hard sphere inside the vesicle +R_nucleus=0 ####### Cell definitions ############ nxmax=60 @@ -16,8 +50,20 @@ ####### Program Control ############ -#how many iteration are there in a run? -iterations=20000 +#how many MC sweeps between subsequent records of states to disk +#200000 +mcsweeps=20 +#how many initial mcsweeps*inititer MC sweeps before recording to disk? +#2 +inititer=0 +#how many records do you want on the disk iteration are there in a run? +#10000 +iterations=100 + + +###### Spherical harmonics ########### +# If 0 then spherical harmonics are not calculated at all. +spherical_harmonics_coefficients=21 #shut up if we are using cluster!!! quiet=false -- Gitblit v1.9.3