Modar Tutorial
Example 4: Villin headpiece simulation
     step1 on screen log message:

 
$ ./modar -nobak step1_build_solute.inp
Process ID: 31872
Input file: step1_build_solute.inp
<< *file backup function is disabled
<< Modar log message will be saved to file "step1_build_solute.log"
please tell the PDB file:1VII.pdb
rename segment A to PROA
patched PROA first NTER last CTER
|  built unknown coordinates successfully
<< 
<<Running 200 steps SDfuse energy minimization
<< Time escaped: 0.131832s for 201 steps
<<  MD rate: 1.31731e+08 steps/day <========
<< 
<<Running 200 steps SD energy minimization
<< Time escaped: 0.117277s for 201 steps
<<  MD rate: 1.4808e+08 steps/day <========
|
|  Summary of solute:
|    number of segments:    1
|    number of residues:    36
|    number of atoms:       596
|    number of bonds:       602
|    number of angles:      1091
|    number of dihedrals:   1588
|    number of impropers:   92
|    number of cross terms: 34
|    net charge:  2
|    total mass:  4191.931
|    size in angstrom:
|      X extension: 21.1795960044
|      Y extension: 26.838795981
|      Z extension: 32.0236101161
|
|  output files:
|    solute_size.inc    brief size information of solute
|    step1_solute.pdb   full structure in PDB format file
|    step1_solute.msf   the topology file described by the Force Field
|
|  it's ready to go next step to prepare a water box by command:
|    ./modar -nobak step2_gen_solvent_box.inp boxtype=cubic
|
<< Job done.
<< Thank you and enjoy the simulation!                

 

 

 

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