[AMBER] HEATING run using SANDER

From: Sourav Purohit <sour000.gmail.com>
Date: Wed, 25 Sep 2013 01:00:12 +0530

Hi all,
   I am using the following input file for heating the system to 300K

&cntrl
  nmropt = 1,
  ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
  ntpr = 100, ntwx = 500, ntwv = 0, ntwe = 0,
  ntwprt = 0, ntwr = 500,

  ntf = 2, ntb = 2, dielc = 1.0,
  cut = 9.0, nsnb = 10,


  ipol = 0,

  ibelly = 0, ntr = 1,

  imin = 0,
  maxcyc = 5000,
  ncyc = 2000,
  ntmin = 1, dx0 = 0.1, drms = 0.0001,

  nstlim = 20000,
  nscm = 1000,
  t = 0.0, dt = 0.002,
   temp0 = 300.0, tempi = 10.0,
  ig = 81392, heat = 0.0,
  ntt = 1, dtemp = 0.0,
  tautp = 0.5,
  vlimit = 20.0,


  ntp = 1, pres0 = 1.0, comp = 44.6,
  taup = 0.5,

  ntc = 2, tol = 0.0005,

 &end
&end
 &wt
   type='TEMP0', istep1=0, istep2=3000,
                 value1=10.0, value2=50.0,
 &end
 &wt
 type='TEMP0', istep1=3000, istep2=9000,
                 value1=50.0, value2=100.0,
 &end
 &wt
   type='TEMP0', istep1=9000, istep2=14000,
                 value1=100.0, value2=200.0,
 &end
 &wt
   type='TEMP0', istep1=14000, istep2=20000,
                 value1=200.0, value2=300.0,
 &end

  &wt
   type='END',
 &end
DISANG=RESTRAINT.in


The restraint file corresponds to two distance restraints and one
plane-plane angle restraint. I read in the manual that the plane-plane
angle restraint can be used only with SANDER. The same input file without
any restraint also did not run in SANDER whereas it was running fine with
PMEMD.
But I get an error which says that some input information is wrong.

The RESTRAINT.in file is as follows:

&rst
     iat=1372, 706, 706, 1031, 675, 9, 9, 334,
     r1=-160.0, r2=20.0, r3=20.0, r4=200.0,
     rk2=150.0, rk3=150.0,
   &end

   &rst
      iat= 343,715
      r1=-15.0, r2=5.5, r3=5.5, r4=25.5
      rk2=300.0, rk3=300.0,
   &end

   &rs
      iat= 18, 1040
      r1=52.8 ,r2=72.8 ,r3=72.8 ,r4=92.8
      rk2=300.0 rk3=300.0,
   &end

Kindly Help.

Thanks . . .
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Received on Tue Sep 24 2013 - 13:00:03 PDT
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