Re: CCL:Questions about CHARMM I/O

[Rick Venable <rvenable=at=pollux.cber.nih.gov>]

 Reminder: try the CHARMM Forums at www.charmm.org for questions about
 using academic CHARMM.
 (Questions about using the commercial CHARMm product via Quanta or
 InSight should be directed to Accelrys).
 On Fri, 9 Jul 2004 h9807907=at=hkusua.hku.hk wrote:
 > I am new to CHARMM and I hope that you can give me some ideas of the
 following
 > questions.
 > 1) Do anyone know how to print out the coordinate file and restart file at
 > different time intervals during a MD similation? Is that possible by
 modifying
 > the .inp file?
 The coordinates are saved in the trajectory file indicated by IUNCRD
 every NSAVC integration steps; change NSAVC to change the frequency for
 saving coordinate sets.
 By default, the restart file is only written once, at the end of the
 run; for modern computer systems with low failure rates, this is the
 preferred method.  The ISVFRQ option of DYNAmics can be used to write
 the restart file (to the unit specified by IUNWRI) more often.
 > 2) How can I suppress the print of those files, such as .vel .ene, which I
 > cannot read?
 Don't open the files and assign unit numbers, and don't specify a
 frequency (in integration steps) for these, i.e. the DYNAmics command
 would include
 	IUNVEL -1 NSAVV 0  KUNIT -1
 The .ene file should be readable, just not easily understood.
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 Rick Venable           29/500
 FDA/CBER/OVRR Biophysics Lab
 1401 Rockville Pike    HFM-419
 Rockville, MD  20852-1448  U.S.A.
 (301) 496-1905   Rick_Venable=at=nih.gov
 ALT email:  rvenable=at=speakeasy.org
 -------------------------------------
 "Don't blame me, I voted for Kang."
                          Homer
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