Modar Tutorial
Example 4: Villin headpiece simulation
     step11_unfolding.inp

 

msf="step6_heatup.msf"

mds="step10_equil_npt.mds"

 

#load md system with minimized state

loadmsf file="$msf"

 

#load mds and state

loadmds file="$mds"

 

mdcp trjfile="step11_unfolding.trj" frqtrj=500 trjfmt=modar \

     rstfile="step11_unfolding.rst" frqrst=200000 \

     enefile="step11_unfolding.ene" frqene=10

 

savmds file="step11_unfolding.mds"

 

if(!-var nstep) stop

 

runmd nstepmore=$nstep

 

#save pdb

savepdb file="step11_unfolded.pdb"

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