I would try deleting the '#' comment lines, so the 1st line in
the file is
"alpha-ciclodextrina isolada a temperatura ambiente (minimizacao)"
It sounds like the program may be in an infinite loop in parsing
the input.
Bill Ross
> Here's my input mdmin.in:
>
> # IMIN -> tipo de simulacao
> # NTX, IREST -> nature and format of input
> # NTWX, NTWV, NTWE, NTWR, NTPR -> nature ando format of output
> # NTB -> Periodic boundary
> # NSTLIM, NSCM -> MD run flags
> # NTT, TEMP0, TAUTP -> Temperature regulation
> # NTC -> Shake
> # MAXCYC -> Energy minimization flags
>
> alpha-ciclodextrina isolada a temperatura ambiente (minimizacao)
> &cntrl
> IMIN=1, IREST=0, NTX=1,
> NTPR=5,
> MAXCYC=1000,
> &end
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Received on Wed Jan 14 2004 - 15:53:10 PST
