AMBER Archive (2003)

Subject: AMBER: minimization on sander

From: Herbert Georg (hcgeorg_at_if.usp.br)
Date: Mon Dec 15 2003 - 14:05:25 CST

Hi there,

I'm trying to perform a minimization run with sander but the program runs for
lie an hour and don't produce a single line of output. It only creates the
main output file but doesn't write anything on it and do not create other
files.

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

and doing a "sander -i mdmin.in -o mdmin.out -c inpcrd -p prmtop" doesn't
produce anything.. seems to be hung. Any idea of what is happening???
I've compiled the amber7 with ifc in Suse 9 Pro and the tests were ok.

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