AMBER Archive (2009)

Subject: [AMBER] Scripting tleap

From: Jack Shultz (js_at_drugdiscoveryathome.com)
Date: Sat Nov 28 2009 - 21:42:00 CST

I am trying to send some arguments to tleap. Is there a way to pass
these through a script.

str1=loadpdb pdb100d.ent
savepdb str1 pdb100d.pdb
quit

I tried writing a file then redirecting input to it
tleap -f /usr/local/antechamber-1.27/dat/leap/cmd/leaprc.ff99SB < tleap.in

no luck 

-- 
Jack

http://drugdiscoveryathome.com
http://hydrogenathome.org

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