Dear
I am doing the first stage of the simulation on 42 residue peptide at 325 K. Running 50 ns of simulation at 325 K in 10 stages of 5 ns each.
Input file reads as follows:
Stage 2 equilibration 1 0-5ns &cntrl imin=0, irest=1, ntx=5, nstlim=2500000, dt=0.002, ntc=2, ntf=2, ntt=1, tautp=0.5, tempi=325.0, temp0=325.0, ntpr=500, ntwx=500, ntb=0, igb=1, cut=999.,rgbmax=999. /
The commannd used for running simulation is
$AMBERHOME/exe/sander -O -i equil.in -p TC5b.prmtop -c heat7.rst -r equil1.rst -o equil1.out -x equil1.mdcrd
first step run well for 5 days but the rst file is not complete. when i run the next step of 5ns it gives an error as
forrtl: severe (64): input conversion error, unit 9, file /usr/local/amber8/exe/equil1.rst
so now i am unable to proceed further will be somebody guide me.
With Regards
Priya Anand
Department of Biophysics
Panjab University
Chandigarh.
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Received on Wed Aug 23 2006 - 06:07:07 PDT
