LGFIL and other outputs for OWFEG calcs

From: Craig Marhefka <cmarhefka_at_utmem.edu>
Date: Thu 26 Oct 2000 13:40:31 -0500

Dear Amber Developers and Dr. Pearlman,

I am trying to run a OWFEG calculation and after starting the run it dies
giving an error of:

No such file or directory
apparent state: unit 66 named
last format:
Unit 66 is a sequential formatted external file
*** Execution Terminated (2) ***

I think that it has something to do with not assigning the output files but
I'm not sure how to do that. (ie. Is is done in the .in file or on the
line as a flag input)

In the .out file (see below) there is a space for LGFIL and the other
outputfiles followed by some binary looking stuff.

Any help would be much appreciated.

Craig Marhefka

LIGAND GRID requested. Control parameters (&ligrid):

     RADLG =3D 2.00000 EPSLG =3D 0.15000 RLGDIS=3D 3.00000
     RLGEXC=3D 1.40000 RLGSPC=3D 0.50000 CHGPRB=3D 0.30000
     RTOCLS=3D 0.50000 BIGCLS=3D1000.00000 RLGREP=3D 0.00000
     XLGMM1=3D 0.00000 XLGMM2=3D 0.00000 XLGMM3=3D 0.000
     XLGMM4=3D 0.00000 XLGMM5=3D 0.00000 XLGMM6=3D 0.000
     RLGDI2=3D 0.00000 RLGEX2=3D 0.00000

     LGLIG1=3D 1 LGLIG2=3D 31 LGLIG3=3D 1
     LGLIG4=3D 31 LGSKP =3D 0 LGREST=3D 0
     LGWRIT=3D 100 LGCOR =3D 0 LGHIGN=3D 1
     LGIGR1=3D 0 LGIGR2=3D 0 LGATRF=3D 0
     LGEXCL=3D 0
=F9=03=05 =FF=0E9
LGRSFO: =15w(`=05
LGRSFI: =10=0B=F0?=010=05=15w(`=10=0B=F0Y
Received on Thu Oct 26 2000 - 11:40:31 PDT
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