I can't help you with #1, but the answer to #2 is yes. Resp on its own
can take in multiple orientations/conformations and fit them
simultaneously. You can get some detail on this from the A1 tutorial on
the AMBER site (
http://ambermd.org/tutorials/advanced/tutorial1/section1.htm).
To answer your specific question, you need to extract just the ESP
information from the gaussian file (see esp.sh) and then simply concatenate
those bits of ESP into a single file.
Cheers,
Brent
On Mon, Mar 30, 2015 at 10:26 PM, Yip Yew Mun <yipy0005.gmail.com> wrote:
> Hi guys, I have a few questions that have been bothering me for the past
> few weeks:
>
> 1. I downloaded R.E.D tools vIII-5 on an OpenSUSE system, how do I compile
> it in order to use it?
>
> 2. R.E.D tools are able to accept multiple MEPs for multiple molecule resp
> fit, can resp itself do the same thing? If so, how do I construct the MEP
> data file from all the Gaussian I ran?
>
> Thanks for all the help, I really needed it. :)
>
> Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry &
> Biological Chemistry
> School of Physical & Mathematical Sciences | Nanyang Technological
> University | Singapore 639798
> Tel: (+65) 97967803 | Email: yipy0010.e.ntu.edu.sg | GMT+8h
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
_______________________________________________
Brent P. Krueger.....................phone: 616 395 7629
Professor................................fax: 616 395 7118
Hope College..........................Schaap Hall 2120
Department of Chemistry
Holland, MI 49423
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Received on Tue Mar 31 2015 - 05:00:02 PDT
