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Date: Fri, 26 Sep 2003 03:22:42 -0700 (PDT)
From: owner-amber.scripps.edu
To: owner-amber.scripps.edu
Subject: BOUNCE amber.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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Received on Tue Sep 30 2003 - 01:53:01 PDT
