Re: addles

From: Carlos Simmerling <carlos_at_morita.chem.sunysb.edu>
Date: Thu 5 Jul 2001 07:38:25 -0400

The "rcvb" command tells the program to read
coordinates, velocities and box information from the
file. Is this a restart file? If not, you may not
have velocities in the file. Try "rcrd" if it is just coordinates.
Otherwise it is hard to say what the problem may be without
looking at the coordinate file. In principle your input looks fine.
Carlos
> ===================================================================Carlos
Carlos L. Simmerling, Ph.D.
Assistant Professor Phone: (631) 632-1336
Department of Chemistry Fax: (631) 632-1555
SUNY at Stony Brook Web:http://comp.chem.stonybrook.edu/carlos
Stony Brook, NY 11794-3400 E-mail: carlos.simmerling_at_stonybrook.edu
===================================================================

----- Original Message -----
From: Eoin Galligan <paxeg_at_nottingham.ac.uk>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Wednesday, July 04, 2001 9:18 AM
Subject: addles


Hi
I am trying to set up parm and crd files for a LES, simulation. However,
addles does not write the parm or crd files. The output from addles is
below. Any ideas where I'm going wrong?

Regards, E.Galligan

output file:

add_les> ~
add_les> ~ LES input for DHFR-MTX Simulation
add_les> ~
add_les> ~ first specify input top file
add_les> ~
add_les> file rprm name=(dhfrmtx_3.top) read
  The following unit number was assigned 26

 Checking topology sizes against compiled limits
 Checking topology sizes against compiled limits
add_les> ~
add_les> ~ then specify coordinates
add_les> ~
add_les> file rcvb name=(dhfrmtx_3.crd) read
  The following unit number was assigned 27
 Coords, velocities and box from unit 27

 Reading coordinates from input file
 Reading velocities from input file
 crd file end
Received on Thu Jul 05 2001 - 04:38:25 PDT
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