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AMBER Archive (2009)Subject: Re: [AMBER] Scripting tleap
From: Jio M (jiomm_at_yahoo.com)
Dear Amber users;
I have some problem in using -f flag with tleap.
I want to use set command(s) which are in .txt file. tleap "source" the text file but donot go beyond loading abc.lib
*******************************************
my.txt file contains this:
loadoff abc.lib
set b head b.1.N1
set c head c.1.N1
**********************************************
And I am using following:
tleap -f /opt/amber10/dat/leap/cmd/leaprc.gaff -f my.txt
-I: Adding /opt/amber10/dat/leap/prep to search path.
-I: Adding /opt/amber10/dat/leap/lib to search path.
-I: Adding /opt/amber10/dat/leap/parm to search path.
-I: Adding /opt/amber10/dat/leap/cmd to search path.
-f: Source /opt/amber10/dat/leap/cmd/leaprc.gaff.
-f: Source my.txt.
Welcome to LEaP!
(no leaprc in search path)
Sourcing: /opt/amber10/dat/leap/cmd/leaprc.gaff
Log file: ./leap.log
Loading parameters: /opt/amber10/dat/leap/parm/gaff.dat
Reading title:
AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
Sourcing: ./my.txt
Loading library: ./abc.lib
Beyond this leap does not read the set command in my.txt file. I have tried in different ways also but its not working
Please suggest anything I am missing here.
thanks and regards:
JIomm
--- On Sun, 11/29/09, Jack Shultz <js_at_drugdiscoveryathome.com> wrote:
From: Jack Shultz <js_at_drugdiscoveryathome.com>
great I found an example!
On Sat, Nov 28, 2009 at 10:45 PM, Tom Joseph <ttjoseph_at_gmail.com> wrote:
-- Jack
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