coordinate not the same between the input and frame 0

From: Kwee Hong (
Date: Tue Oct 26 2010 - 03:27:25 CDT


I'm wondering why the coordinate of my system (frame 0) at the production
stage is not the same as the .coor file produced at the equilibration stage
though I've fed it as the coordinates input in the production configuration

*structure ionized.psf
coordinates ionized.pdb
seed 6983361

set inputname wb_eq

set rs 0
if {$rs==1} {
binCoordinates $inputname.restart.coor
#binVelocities $inputname.restart.vel ;# remove the "temperature"
entry if you use this!
extendedSystem $inputname.restart.xsc
# Continuing a job but not from restart files
if {$rs==0} {
binCoordinates $inputname.coor
binVelocities $inputname.vel
extendedSystem $inputname.xsc
} *

And where can I get a tutorial which mentioned how to set up the production
congi file?



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