Re: [AMBER] RESP charges outside Gaussian

From: Jason Swails <>
Date: Sun, 4 Jul 2010 12:01:22 -0400


I don't think the resp program included with antechamber can do this. I
think it has to be gaussian. However, if you take a look at R.E.D. at, that provides support for both gaussian
and gamess. Neither GAMESS nor R.E.D. III are open source (so they're not
FREE in the free software sense). AFAIK, gamess carries no charge for any
users, you just have to sign a license. R.E.D. is more or less free for
non-profit endeavors, but is not free for for-profit endeavors. You can get
information about R.E.D. licensing on their website.

Outside of this, I believe you'll have to modify the resp source code, or
perhaps write your own code/scripts, in order to use other packages.

Hope this helps,

On Sun, Jul 4, 2010 at 11:13 AM, Francesco Pietra <>wrote:

> hello:
> back to charge problems for md after a long way elsewhere, may i ask
> whether a solution has been proposed to calculate resp charges with
> free software, such as gamess-us, orca, dalton, nwchem, to say a few
> that i have? my present situation (government has withhold any
> financial contribution to our 1584-born academy) is such that i can
> not afford expensive software, having to self financing my research,
> thus concentrating my money on what is absolutely needed, such as the
> bill for electrons. In addition, i found that recently-devised
> software has gained much in speed even in respect to commercial
> software: with orca i could satisfactorily simulate cd spectra (paper
> on PlosOne) at a speed unimaginable a couple of years ago.
> thanks
> francesco pietra
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Sun Jul 04 2010 - 09:30:03 PDT
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