AMBER Archive (2004)

Subject: AMBER: Re: RED II and changepot

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Aug 10 2004 - 13:35:05 CDT

> thanks for your answer. I will follow the steps that are indicated in the
> page you sent me( http://signe.teokem.lu.se/%7Eulf/Methods/resp.html). We hav
> minimized owr system with another programe because it was too high for
> Gaussian. I have done the single point calculation in Gaussian as it is
> indicated.

OK If you have a single point, you can 'FORCE' R.E.D.-I or R.E.D.-II to read
GAMESS/Gaussian SP as a OPT output. Here is what to do for Gaussian:

You simply add the sentence "Stationary point found" just before the "Standard
orientation" available in your single point calculation and R.E.D. will
consider this SP as an OPT...

Then, you can load this 'cheated' OPT output in R.E.D. as an optimization output
using the following keywords:
$OPT_Calc = "off";
$MEPCHR_Calc = "on";
$MOL_START = "./Heme.pdb"; # Starting PDB File (un-optimized structure)
$JOB_OPT = "./JOB1-gau.log"; # Minimization OUTPUT if $OPT_Calc = "OFF"

> But, where can I take the program changepot
> to convert the Gaussian output file to resp input files?.

That is the second time someone talked to me about 'changepot'...
Could you please tell me where did get this information ? I never saw that...

> I have that
> program I will not need to make the input files by my own.
> I would really appreciate if you could provide me with the RED II version.

OK I will send it personally to you today... I still have to do some tests...

Regards, Francois
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