AMBER Archive (2009)

Subject: Re: [AMBER] RESP fit

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat Jul 18 2009 - 01:29:56 CDT

Dear Eduardo,

> I have to lil questions about the RESP program.

Please, read the RESP documentation in the Amber8 manual page 233.

> 1) What is the format of the output file?.

Which output one ? output, punch, espot or esout ?

> I see 6 columns, with a four
> element header.
>
> 1100 6 118228.4448414209 1755.4981339737
> -4.50248 -0.32283 1.33104 0.50891 0.77719 -0.26828
> -5.49148 -0.82539 -0.48761 8.06475 8.08840 -0.02365
> ...
> etc.

Above this is the "esout" file...

> About the ESP points my question is, what kind of software can be used
> to plot the 3D representation of this?.

If you want to look MEP points, this is not the "esout" file, but the
"espot" file.

> Any suggestions?. I want to jump to matlab to do it, but perhaps there
> is a visualization program able to read this kind of output?.

You could reformat (using a perl sccrip) the espot file (or the
corresponding GAMESS or Gaussian log) to make it readable by VMD for
instance selecting a file format of your choice.

regards, Francois

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