AMBER Archive (2006)

Subject: Re: AMBER: R.E.D II

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Jul 03 2006 - 05:03:19 CDT

Quoting a a <patd_2_at_hotmail.com>:

> I face the same problem too, I only got the window version of gaussian.
> Do you think we can use the window version of gaussian/gamess to finished
> the electrostatic calculations first, and ftp the output file to linux
> workstations which with RED installed, so that it can do the mapping and
> calculate the partial charges for each atom for us? Is it possible to be
> done?

R.E.D. works only under UNIX. I guess it should be possible to run R.E.D. under
windows since perl under windows is available and to call the PC-GAMESS and
Gaussian binaries, but we need also a windows binary for RESP and many
adaptations in the R.E.D. source code will be required.

Do you know if a binary of RESP under windows is available ? If yes, we can
imagine to develop a R.E.D. version for windows, but not right now.
More generally, coming from the windows world, I do not understand why you do
not work under LINUX. Nowadays, a PC cost nothing and LINUX even less ;-)

I guess you can use as input in R.E.D. under UNIX the geometry optimization
output generated by Gaussian under windows. But you need to have Gaussian (or
GAMESS) under UNIX to compute the MEP...

The best bet for you, is to optimize your structure using Gaussian under windows
(or GAMESS under UNIX since it is provided at no cost).
Then use this file as input with R.E.D. under UNIX and compute the MEP with
GAMESS. Since you get the same charge values with the 2 QM soft (using the
options written in the R.E.D.II source code) there is no problem of crossing
data between Gaussian and GAMESS...

regards, Francois

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