remarks TESTFIRS.INP
remarks test the analytic first derivatives for standard potentials

rtf @TOPPAR:toph11.pro end
parameter @TOPPAR:param11.pro end

segment
  name=tryp
  setup=true
  chain
     @TOPPAR:toph11.pep
     sequence
        TRP
     end
  end
end

coor
  remarks TRYPTOPHAN BUILT AND MINIMIZED WITH SD 50 STEPS, ABNR 500 STEP,
  remarks AND CG 50 STEPS
  remarks EPS=R POTENTIAL
  natoms 19
    1      TRP  HT1    0.10124   0.57409  -1.38529 TRYP 1      0.00000
    2      TRP  HT2    1.71114   0.43637  -1.90440 TRYP 1      0.00000
    3      TRP  N      1.06717   0.30225  -1.10075 TRYP 1      0.00000
    4      TRP  HT3    1.07999  -0.68894  -0.79051 TRYP 1      0.00000
    5      TRP  CA     1.47212   1.19190   0.02727 TRYP 1      0.00000
    6      TRP  CB     2.69565   2.02615  -0.34753 TRYP 1      0.00000
    7      TRP  CG     3.92166   1.16873  -0.67893 TRYP 1      0.00000
    8      TRP  CD2    4.29511   0.67909  -1.89046 TRYP 1      0.00000
    9      TRP  CE2    5.42381  -0.01032  -1.60094 TRYP 1      0.00000
   10      TRP  CE3    3.76875   0.77367  -3.15481 TRYP 1      0.00000
   11      TRP  CD1    4.81252   0.77506   0.29018 TRYP 1      0.00000
   12      TRP  NE1    5.72693   0.04608  -0.32026 TRYP 1      0.00000
   13      TRP  HE1    6.09389  -0.74349   0.12669 TRYP 1      0.00000
   14      TRP  CZ2    6.13756  -0.67683  -2.56270 TRYP 1      0.00000
   15      TRP  CZ3    4.47167   0.10800  -4.14811 TRYP 1      0.00000
   16      TRP  CH2    5.63634  -0.60503  -3.85644 TRYP 1      0.00000
   17      TRP  C      0.27986   2.11295   0.30889 TRYP 1      0.00000
   18      TRP  OT1   -0.40216   2.48057  -0.63623 TRYP 1      0.00000
   19      TRP  OT2   -0.10570   2.19226   1.45887 TRYP 1      0.00000
  end

coor copy end
 
{* c-dielectric, shifting *} 
{* ====================== *}
parameter 
  hbonds
     acceptor=true don=4.7 doff=5.2 dcut=5.7 aon=50.0 aoff=70.0 acut=90.0
  end
  nbonds
     atom cdie shift eps=1.0
     cutnb=30.0 ctonnb=6.0 ctofnb=8.0
     nbxmod=5 vswitch 
  end
end


test first selection= ( all ) step=0.000001 tol=0.0 end


{* r-dielectric, switching *}
{* ======================= *}
parameter 
  hbonds
     acceptor=true don=4.7 doff=5.2 dcut=5.7 aon=50.0 aoff=70.0 acut=90.0
  end
  nbonds
     atom rdie switch eps=1.0
     cutnb=30.0 ctonnb=6.0 ctofnb=8.0
     nbxmod=5 vswitch 
  end
end


test first selection= ( all ) step=0.000001 tol=0.0 end

{* repel option  *}
{* ============  *}
flags exclude * include vdw end

parameter 
  nbonds
     atom repel=0.9 rexponent=2 irexponent=2  rconst=110.
 end
end


test first selection= ( all ) step=0.000001 tol=0.0 end

parameter 
  nbonds
     atom repel=0.9 rexponent=4 irexponent=1  rconst=110.
 end
end


test first selection= ( all ) step=0.000001 tol=0.0 end

parameter 
  nbonds
     atom repel=0.9 rexponent=2 irexponent=2  rconst=110.
 end
end


test first selection= ( all ) step=0.000001 tol=0.0 end

parameter 
  nbonds
     atom repel=0.9 rexponent=2 irexponent=1  rconst=110.
 end
end


test first selection= ( all ) step=0.000001 tol=0.0 end

constraints interaction ( chemical O* ) ( chemical N* ) end

vector do (x=4.) ( chemical O* ) 
vector do (y=4.) ( chemical O* ) 
vector do (z=4.) ( chemical O* ) 

vector do (x=5.) ( chemical N* ) 
vector do (y=4.) ( chemical N* ) 
vector do (z=4.) ( chemical N* ) 

parameter 
  nbonds

     atom repel=0.89 rexponent=2 irexponent=1  rconst=110. cutnb=20.
 end
end


parameter
  NONBONDED ( chemical O* ) 0.6469   2.8509       0.6469  2.8509 
  nonbonded ( chemical N* )  0.2384    2.8509      0.2384  2.8509
end
energy end

parameter
  nbfix ( chemical O* ) ( chemical N* ) 1000000. 10.  1000000. 10. 
end
energy end

vector do ( chemical=N) ( chemical N* )
vector do (chemical=O) ( chemical O* )

delete selection=( not (chemical O or chemical N ) ) end
constraints interaction ( chemical O* ) ( chemical N* ) end

parameter
   reset
  NONBONDED O  0.6469   2.8509       0.6469  2.8509 
  nonbonded N  0.2384    2.8509      0.2384  2.8509
end

energy end

parameter
  nbfix O N  1000000. 10.  1000000. 10.
end

energy end


stop