Re: [AMBER] RESP charges outside Gaussian

From: FyD <>
Date: Sun, 04 Jul 2010 18:11:41 +0200


You might consider using Firefly as well (with or without R.E.D.):

GAMESS & Firefly are provided at no cost but are NOT free in sense of freedom.

 From what I know NWChem does not have the Connolly surface algo. implemented.


The R.E.D. Tools are going to be distributed under the GNU General
Public License: The R.E.D. Tools III.4 are going to show up pretty soon.

regards, Francois

> 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,
> Jason
> 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

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Received on Sun Jul 04 2010 - 09:30:05 PDT
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