AMBER Archive (2003)

Subject: Re: AMBER: minimization on sander

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Dec 15 2003 - 14:32:39 CST

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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