Re: [AMBER] TI and FEW

From: Nadine Homeyer <Nadine.Homeyer.uni-duesseldorf.de>
Date: Mon, 20 Oct 2014 15:38:12 +0200

Dear all,

a case study showing the file structure created by FEW for the ligand
binding study published in

Homeyer, N., Gohlke, H.
FEW - A workflow tool for free energy calculations of ligand binding.
J. Comput. Chem. 2013, 34, 965973.

is now available at http://cpclab.uni-duesseldorf.de/software

A tutorial for FEW will provided soon at http://ambermd.org/tutorials

Best regards,
Nadine


On 10/16/2014 03:32 PM, David A Case wrote:
> On Thu, Oct 16, 2014, sabine.ruppel.boehringer-ingelheim.com wrote:
>>
>> Thanks for your answer. Unfortunately, the website of the university of
>> Duesseldorf has no additional info, it just brings you back to the Amber
>> website.
>>
>> I will take a look at the example files (path isn't specified in the
>> reference manual) and see how far I get.
>
> We'll get the Manual updated with full paths...thanks for pointing that out.
>
> I'm cc-ing this to Holger, to see if the tutorials that are mentioned in the
> Amber Reference manual really exist yet.
>
> ...regards...dac
>
>
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>



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Received on Mon Oct 20 2014 - 07:00:02 PDT
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