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-----Original Message-----
From: Pallavi Mohanty <pallavipmohanty.gmail.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Mon, Mar 15, 2010 12:29 am
Subject: [AMBER] Enquiry regarding MD run
Hello all,
Running equilibration and taken below mentioned parameters
imin = 0,
ntx = 1,
ntb = 1,
scnb=2, scee=1.2,
dielc=2,
cut = 16,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
gamma_ln = 1.0,
nstlim = 100000, dt = 0.001,
ntpr = 100, ntwx = 100, ntwr = 1000
/
after each run its giving an output as NSTEP = 800 TIME(PS) =
0.800 TEMP(K) = 498.77 PRESS = 0.0
Etot = 14702.7141 EKtot = 45245.1250 EPtot =
-30542.4109
BOND = 7777.3361 ANGLE = 11167.4726 DIHED =
4271.4812
1-4 NB = 1833.3012 1-4 EEL = 5701.1018 VDWAALS =
-3104.8477
EELEC = -58188.2561 EHBOND = 0.0000 RESTRAINT =
0.0000
Ewald error estimate: 0.5280E-05
------------------------------------------------------------------------------
vlimit exceeded for step 800; vmax = 36.1486
vlimit exceeded for step 801; vmax = 24.1706
vlimit exceeded for step 802; vmax = 259.5763
vlimit exceeded for step 803; vmax = 24.2270
vlimit exceeded for step 804; vmax = 21.3719
vlimit exceeded for step 805; vmax = 22.9561
Do revert me where i am lacking.Thanks in advance
--
Regards,
Pallavi Mohanty
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Received on Mon Mar 15 2010 - 01:00:04 PDT
