Hello amber:
I want to create a file with several units that I will use with AMBER. I have
no problem loading the prep files, but when I try to load the units from the
file I get lots of error messages. I don't know if there is a problem with
the prep file (altough it seems to be normal when edited with xLeap) or if
there is another reason.
Thank you for any help!
Miguel.
Here you have a sample of the process:
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miguel.qorws11 7% tleap
-I: Adding /usr/local/amber7/dat/leap/prep to search path.
-I: Adding /usr/local/amber7/dat/leap/lib to search path.
-I: Adding /usr/local/amber7/dat/leap/parm to search path.
-I: Adding /usr/local/amber7/dat/leap/cmd to search path.
Welcome to LEaP!
Sourcing leaprc: ./leaprc
Log file: ./leap.log
Loading parameters: /usr/local/amber7/dat/leap/parm/parm99.dat
Loading library: /usr/local/amber7/dat/leap/lib/ions94.lib
Loading library: /usr/local/amber7/dat/leap/lib/solvents.lib
Loading parameters: /usr/local/amber7/dat/leap/parm/gaff.dat
> loadamberprep 007benzoamida.prep
Loading Prep file: ./007benzoamida.prep
> saveoff BZA catenane.lib
Creating catenane.lib
Building topology.
Building atom parameters.
> verbosity 2
Verbosity level: 2
> source catenane.lib
----- Source: ./catenane.lib
----- Source of ./catenane.lib done
>> !!index array str
ERROR: Syntax error
>> "BZA"
ERROR: Syntax error
>> !entry.BZA.unit.atoms table str name str type int typex int resx int
flags int seq int elmnt dbl chg
ERROR: Syntax error
>> "C1" "ca" 0 1 131072 1 6 0.008000
ERROR: Syntax error
>> "C2" "ca" 0 1 131072 2 6 -0.094000
ERROR: Syntax error
>> "H2" "ha" 0 1 131072 3 1 0.125000
ERROR: Syntax error
>> "C3" "ca" 0 1 131072 4 6 -0.160000
ERROR: Syntax error
>> "H3" "ha" 0 1 131072 5 1 0.138000
ERROR: Syntax error
>> "C4" "ca" 0 1 131072 6 6 -0.127000
ERROR: Syntax error
....
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The prep file (007benzoamida.prep) and the units file (catenane.lib) are
attached.
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Received on Wed Jan 14 2004 - 16:53:00 PST
