Hello Dr. Case,
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.
Thanks for your help.
Best,
Sabine
-----Original Message-----
From: David A Case [mailto:case.biomaps.rutgers.edu]
Sent: Wednesday, October 15, 2014 8:57 PM
To: AMBER Mailing List
Subject: Re: [AMBER] TI and FEW
On Wed, Oct 15, 2014, sabine.ruppel.boehringer-ingelheim.com wrote:
>
> I'm looking for the example files for the FEW module to run TI
> calculations. They seem to be missing in my Amber14 installation. The
> tutorial on the Amber14 website for the TI calculations also refers to
> an older version. Could you please provide me with documentation on
> how to run TI calculation with Amber14?
More details (or detailed questions) would help here: it's hard to be sure what you have read, or what you have tried.
The FEW files for TI are here:
$AMBERHOME/AmberTools/src/FEW/examples/command_files/TI
There is addtional FEW information here (from the Reference Manual):
http://cpclab.uni-duesseldorf.de/software
In addition, Section 31.6 of the Reference Manual goes into quite a bit of detail about using FEW to carry out TI calculations.
It is true that the tutorials on the Amber web site refer to other ways to carry out TI calculations, since there are many approaches to this with the Amber suite of programs.
...hope this helps....dac
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Received on Thu Oct 16 2014 - 06:30:04 PDT
