hello Amber users
i m using amber 9 for running targetedMD using the following input file
imin = 0, ntx = 1, irest = 0,
ntpr = 100, ntwx = 500, ntwe = 0, ntwprt=0,
ntc = 2, ntf = 2,cut=10.0
nstlim = 250000, dt =0.002,
tempi=300.0, temp0 = 300.0, ntt =1, tautp =2.0,
ntb = 1, ntp = 0, taup = 2.0, pres0 =1.0,
itgtmd=1, tgtrmsd=1.40, tgtmdfrc=10.0,
tgtrmsmask=":1-320.CA",
nmropt=1
&end
&wt type='DUMPFREQ', &end
#
&wt TYPE='TGTRMSD', istep1=0, istep2=50000, value1=1.40, value2=0.7, &end
&wt TYPE='TGTRMSD', istep1=50001, istep2=100000, value1=0.7, value2=0,
&end
&wt TYPE='TGTRMSD', istep1=100001, istep2=250000, value1=0, value2=0, &end
&wt type='END' &end
~
and im getting the following error in the output file
small determinant in rmsfit(): 0.000000000000000E+000
Fatal Error calculating RMSD !
please help me in rectifying this problem.
thanks
Gurpreet singh
MS Biotechnology
IIT MADRAS
INDIA
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Received on Wed Mar 21 2007 - 06:07:04 PDT
