Re: [AMBER] Multiple MEPs option in R.E.D tools

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 31 Mar 2015 20:44:52 +0200

Dear Yip Yew Mun,

> 1. I downloaded R.E.D tools vIII-5 on an OpenSUSE system, how do I
> compile it in order to use it?

No compilation is needed...
just run "perl RED-version.pl" (see the documentation)

> 2. R.E.D tools are able to accept multiple MEPs for multiple
> molecule resp fit, can resp itself do the same thing?

Obviously Yes ;-) the R.E.D. perl developments are based on the work
of Cieplak et al. (Kollman's group):
http://onlinelibrary.wiley.com/doi/10.1002/jcc.540161106/abstract

> If so, how do I construct the MEP data file from all the Gaussian I ran?

Based on the R.E.D. input files; all is automatically handled...
See http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2918240/
     http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2918240/figure/F1/

Finally I would like to underline that the R.E.D. III.x tools as well
as R.E.D. Server/R.E.D. IV are outdated; these tools are now replaced
by PyRED at R.E.D. Server Dev.
http://q4md-forcefieldtools.org/REDServer-Development/; new bugs - new
features are implemented every week while the developments of the RED
perl versions are over...
See tutorials: http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php

regards, Francois



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Received on Tue Mar 31 2015 - 12:00:03 PDT