AMBER Archive (2003)

Subject: AMBER: nstlim

From: Amber Administration (amber-admin_at_scripps.edu)
Date: Mon Sep 29 2003 - 18:55:42 CDT

Hello,

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Amber Admin

---------- Forwarded message ----------
Date: Fri, 26 Sep 2003 03:22:42 -0700 (PDT)
From: owner-amber_at_scripps.edu
To: owner-amber_at_scripps.edu
Subject: BOUNCE amber_at_scripps.edu: taboo body match "/Click here/" at
    line 69

Hello,
       I am running MD simulation for 1 ns using pmemd 3.03.
Although simulation is going on, its has not writting NSTLIM
value. Its showing in o/p file as NSTLIM=*****
           That part of o/p is attached below. Kindly suggest
Whether the simulation will go for long time or it will terminate
after 1 ns.

Uddhav

O/p part:

      TIMLIM= 999999. IREST = 1 IBELLY= 0
      IMIN = 0
      IPOL = 0

      NTX = 7 NTXO = 1
      IG = 71277 TEMPI = 300.00 HEAT = 0.000

      NTB = 2 BOXX = 82.379
      BOXY = 82.379 BOXZ = 82.379

      NTT = 1 TEMP0 = 300.000
      DTEMP = 0.000 TAUTP = 0.500
      VLIMIT= 20.000

      NTP = 1 PRES0 = 1.000 COMP = 44.600
      TAUP = 0.200 NPSCAL= 1

      NTCM = 0 NSCM = 1000000

      NSTLIM=***** NTU = 1
      T = 0.000 DT = 0.00200

      NTC = 2 TOL = 0.00000 JFASTW = 0

      NTF = 2 NSNB = 10

      CUT = 9.000 SCNB = 2.000
      SCEE = 1.200 DIELC = 1.000

      NTPR = 5000 NTWR = 5000 NTWX = 5000
      NTWV = 0 NTWE = 0 IOUTFM= 0
      NTWPRT= 0 NTWPR0= 0 NTAVE= 0

      NTR = 0 NTRX = 1
      TAUR = 0.00000 NMROPT= 0 PENCUT= 0.10000

      IVCAP = 0 MATCAP= 0 FCAP = 1.500

    OTHER DATA:

      IFCAP = 0 NATCAP= 0 CUTCAP= 0.000
      XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000

      VRAND= 0

      NATOM = 42563 NRES = 14025

      Water definition for fast triangulated model:
      Resname = WAT ; Oxygen_name = O ; Hyd1_name = H1 ;
Hyd2_name = H2

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