AMBER Archive (2001)

Subject: RE: addles

From: Guanglei Cui (cuigl_at_morita.chem.sunysb.edu)
Date: Wed Jul 04 2001 - 09:11:51 CDT

Hi,
   It's hard to tell just from the output you give. Can you check if your
crd file is not corrupted? Here's some sample input. Hope this will help.

~
file rprm name=(<regular top>) read
file rcrd name=(<regular crd>) read
file wprm name=(<les top>) wovr
file wcrd name=(<les crd>) wovr
action
~
spac numc=2 pick #mon 27 32 done

*EOD

Guanglei Cui
SUNY at Stony Brook

-----Original Message-----
From: Eoin Galligan [mailto:paxeg_at_nottingham.ac.uk]
Sent: Wednesday, July 04, 2001 9:19 AM
To: amber_at_heimdal.compchem.ucsf.edu
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