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$ ./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
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| 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
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| it's ready to go next step to prepare a water box by command:
| ./modar -nobak step2_gen_solvent_box.inp boxtype=cubic
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<< Job done.
<< Thank you and enjoy the simulation! |
|