Dear all,
I have met a blowup problem with constant pressure when running MD using
Sander_calssic (AMBER6).
COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
DEVIATION IS TOO LARGE
NITER, NIT, LL, I AND J ARE : 0 5 1 2 11
FATAL ERROR
Someone proposed a bigger box in FAQ. But it seems not work in my case even
if I have enlarge the box size or using constant volume instead of constant
pressure. Would you please help me out? Your response is greatly
appreciated. Thank you very much in advance.
Best wishes,
Tianxiao Yang
The following is my input file.
&cntrl
imin = 0, irest = 0, nrun = 1, ntx = 1,
timlim = 999999, init = 3,
ntpr = 100, ntwx = 100, ntwv = 100, ntwe = 100,
nstlim = 300000, nmrmax = 1,
ntwxm = 0,
ntwvm = 0, ntwem = 0,
tempi= 10.0, temp0 = 298.0, IG = 71277, heat = 0.0, tautp = 0.1,
vlimit = 15.0,
ntt = 3, npscal = 1, ntb = 2, ntp = 1, PRES0 =1,
DT = 0.001, taup = 0.02,
ntf = 2, ntc = 2, idiel = 1, dielc = 1.0, cut = 12.0, ntnb = 1,
scee = 1.2, iftres = 1,
ibelly = 0, ntr = 1,
&end
&wt
type='TEMP0', istep1=1, istep2=20000,
value1=10.0, value2=100.0,
&end
&wt
type='TEMP0', istep1=20000, istep2=50000,
value1=100.0, value2=298.0,
&end
&wt
type='TEMP0', istep1=50000, istep2=300000,
value1=298.0, value2=298.0,
&end
&wt
type='END',
&end
&rst
iat=0,
&end
Hold the solute fixed
100.0
RES 1
END
END
Received on Thu Apr 05 2001 - 00:12:45 PDT
