Team:EPF-Lausanne/Modeling/NamdConf

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Contents

Job description

This section is needed are we trying to keep track of each run, please put type of simulation, pdb loaded, date, time and your name

#############################################################
## JOB DESCRIPTION ##
#############################################################
# NPT simul
# 2v0u in a water box
# 12.08.09
# 14:00
# Nicolas Gobet


Adjustable parameters

First run

This is an example for the heating.

#############################################################
## ADJUSTABLE PARAMETERS ##
#############################################################
structure ./2v0up_wb_i.psf
coordinates ./2v0up_wb_i.pdb
set paramfich ./common/par_all27_prot_lipid-fmn_dark.prm
set temperature 300
set outputdir ./output_eq3
set outputname $outputdir/2v0up_wb_i_eq
set outputmin $outputdir/min
set outputheating $outputdir/heating
set outputnpt1 $outputdir/NPT_1
set outputnvt $outputdir/NVT_1
set outputnpt2 $outputdir/NPT_2


Resume after previous complete run

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