Hello, everyone:
I met a problem when I was doing MD using sander_classic. The
input file is the following:
-=----------------------------------------
# Heat system using Berendsen alg. (10ps), dist dep dielc
&cntrl
t= 0.0 ,
ig= 739972 ,
imin = 0, ntx = 1, ntpr = 50, ntwx = 50,
ntwe = 0,
ntcm = 1, ndfmin = 6, nscm = 50,
ntwxm = 0, ntwem = 0, ntwprt = 0,
ntf = 2,
ntb = 1, ntp = 0, pres0 = 1.0,
ntc = 2, tol = 1.0e-4,
nsnb = 25,
scee = 1.2,
idiel = 0, dielc = 4.0,
nrun = 1, nstlim =5000,
dt =.002,
irest = 0, init = 3,
tempi = 0.0, temp0 =300., ntt = 1, dtemp = 4.,
tautp = 1.0, tauts = 0.2, taup = 1.0,
iewald = 0,
nmropt = 0, ntr = 0,
&end
----------------------------------------
and the output file says that coordination resetting can not be
accomplised, the deviation is too large.
My system is a protein soaked in a cubic water box, so I wonder if
you could help me find the reasons for that problem. Thanks in advance.
Regards,
xiang mao
Received on Tue Aug 27 2002 - 17:05:11 PDT
