Re: [AMBER] Scripting tleap

From: Jack Shultz <js.drugdiscoveryathome.com>
Date: Sat, 28 Nov 2009 22:54:25 -0500

great I found an example!

On Sat, Nov 28, 2009 at 10:45 PM, Tom Joseph <ttjoseph.gmail.com> wrote:
> Put your commands in a separate file and use the -f flag to tleap, as
> you did for leaprc.ff99SB.
>
> --Tom
>
> 2009/11/28 Jack Shultz <js.drugdiscoveryathome.com>:
>> 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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>>
>
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-- 
Jack
http://drugdiscoveryathome.com
http://hydrogenathome.org
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Received on Sat Nov 28 2009 - 20:00:04 PST
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