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
