Add amber input files

equi.in

+Langevin, shake off
+ &cntrl
+  imin	 = 0,
+  irest	 = 1,
+  nmropt = 0,
+  ntx	 = 5,
+
+  ntb	 = 2,
+  ntp	 = 1,
+  pres0	 = 1.0,
+  cut	 = 10.0,
+
+  ntc	 = 2,
+  ntf	 = 2,
+
+  temp0	 = 300.0,
+  ntt	 = 3,
+  ig     = -1
+  gamma_ln = 2
+
+  nstlim = 10000, dt = 0.002
+  ntpr	 = 500, ntwx = 100, ntwr = 10000,
+  ioutfm = 1
+&end
+Keep MOL fixed
+10.0
+RES 1 1
+END 
+END
+
+

heat.in

+Langevin, NVT Heating 
+ &cntrl
+  imin	 = 0,
+  irest	 = 0,
+  nmropt = 1,
+  ntx	 = 1,
+
+  ntb	 = 1,
+  ntp	 = 0,
+  pres0	 = 1.0,
+  nsnb	 = 25,
+  cut	 = 10.0,
+
+  ntc	 = 2,
+  ntf	 = 2,
+
+  tempi	 = 0.0,
+  temp0	 = 300.0,
+  ntt	 = 3,
+  ig     = -1
+  gamma_ln = 2
+
+  nstlim = 5000, dt = 0.002
+  ntpr	 = 500, ntwx = 500, ntwr = 1000,
+  ioutfm = 1
+/
+&wt TYPE='TEMP0', istep1=0, istep2=10000, value1=0.0, value2=300.0, /
+&wt TYPE='TEMP0', istep1=10001, istep2=12500, value1=300.0, value2=300.0, /
+&wt TYPE='END' /
+positional restraints during heating
+10.0
+RES 1 1
+END
+END
+

min.in

+Minimisation. step1: water
+ &cntrl
+ imin  = 1
+ maxcyc = 4000
+ ncyc  = 2000
+ ntb   = 1
+ cut = 10.0
+ ntxo = 1
+ &end
+Keep MOL fixed
+10.0
+RES 1
+END
+END
+