AMBER Archive (2007)

Subject: AMBER: targetedMD problem

From: gurpreet singh (gps.iitm_at_gmail.com)
Date: Sun Mar 18 2007 - 07:32:40 CST

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_at_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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