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amber md simulation with restrants of distants, angles and dihedrals
发布时间:2019-06-21

key word: nmropt=1

insert the following words in the input file 

 &wt

  type='END',

 &end

DISANG=file


the file contants following words 


Harmonic restraints 

&rst #####this is the bond restraint######

  iat(1)=4996,iat(2)=5514

  r1=0.0,r2=4.0,r3=4.0,r4=20.0,

  rk2=200,rk3=200

/

 &rst ###this is the dihedral angle restrant of 120 degree####
  iat=9,15,17,19,
  r1=-60.0, r2=120.0, r3=120.0, r4=300.0,
  rk2=200.0, rk3=200.0,
 /