Thanks Francois.
On Thu, May 13, 2010 at 11:44 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Sidney,
>
>
> Can someone please tell me the best way to view the esout files generated
>> by
>> resp? Is there a program such as Chimera that can read these files?
>> Thanks
>> in advance.
>>
>
> In the "esout" file, you will find the coordinates of the MEP points, the
> QM MEP & the MEP calculated with the RESP charge, and the differences
> between these 2 MEPs.
>
> What do you want to study ?
> The MEP points, display a MEP ?
> Look at the differences ?
>
> I do not know if you can see directly this file in a program (I do not
> think so) but you can write a script to reformat the information you want to
> look at so that it is recognized by a program (such as VMD). For instance,
> we wrote a small perl script to display the MEP points like hydrogens (PDB
> format) around the real atoms of the molecule...
>
> BTW, the R.E.D. program generates a single "esout" file (ONLY for the last
> fitting stage). This can be obviously modified if you need it for the the
> first fitting stage...
>
> regards, Francois
>
>
>
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Received on Sat May 15 2010 - 00:00:04 PDT
