Nope, it didn't work.
In normal dynamics I use the same '#' comment lines and it works fine...
But thanks for trying...
Bill Ross escreveu:
>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
