Dear Amber users,
I tried to run MD by constraint some atoms (NTR=1). I got an error message
"vlimit exceeded" at beginning of dynamics. An input and output are as below
==> mdin
*********************
dynamics
&cntrl
ntx = 1, irest = 0, nmropt = 0,
imin = 0, nstlim = 10000,
dt = 0.002,
ntcm = 1, nscm = 2500,
ntpr = 20, ntwr = 500,
ntb = 2, ntp = 1,
ntc = 2, tol = 0.000001,
ntf = 2,
ibelly = 0, ntr = 1,
temp0 = 300.0, tempi = 300.0,
ntt = 1, vlimit = 20.0,
&end
&ewald
a = 42.2774713, b = 43.6275041, c = 67.0496168,
nfft1 = 45, nfft2 = 45, nfft3 = 72,
&end
Constrain G6
5000.0
ATOM 171 185
END
Constrain G8
5000.0
ATOM 236 250
END
END
*********************
==> output
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 435.47 PRESS = -5283.28
Etot = -49484.9577 EKtot = 10822.6043 EPtot = -60307.5620
.
.
. Density = 1.0308
Ewald error estimate: 0.1386E-03
-----------------------------------------------------------
vlimit exceeded for step 2; vmax = 271.116268
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 1 65 181 182
*************
However, when I changed NTR from 1 to 0 (no constrain) and removed constrain
parameters (last 10 lines in mdin), it worked fine.
Could you please give me any suggestion?
Many thanks in advance.
Hungie.
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Received on Wed Jun 12 2002 - 02:49:44 PDT
