From owner-chemistry@ccl.net Thu Apr 4 12:14:00 2013 From: "Daniel Jana dfjana++gmail.com" To: CCL Subject: CCL:G: Electron Density cubic grid generation Message-Id: <-48519-130404115840-20900-x1357jNsLHyY4K/0qDMOjQ++server.ccl.net> X-Original-From: Daniel Jana Content-Type: multipart/alternative; boundary=000e0cd67660e5d1e604d98b0a4f Date: Thu, 4 Apr 2013 17:58:33 +0200 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana###gmail.com] --000e0cd67660e5d1e604d98b0a4f Content-Type: text/plain; charset=ISO-8859-1 Hello, With cubegen, if you go through the command line and care to specify the format you should be able to get any grid you like. I think it's all covered pretty well here: http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm so I won't go details. But look at the npts section, specifically with the -1 option. Best, Daniel On 2 April 2013 20:48, Gabriel Aires Urquiza Carvalho urquizagabes{} gmail.com wrote: > > Sent to CCL by: "Gabriel Aires Urquiza Carvalho" [urquizagabes a gmail.com > ] > Dear CCL subscribers, > > Is there any way I could get volumetric data of electron density in the > form > of a cubic voxelized grid? I have tried the gaussian "cubegen" utility but > it > doesn't neccessarily generates cubic grids, and I need those to be cubic > because the other programs I'm using for my analysis can only cubic binary > inputs and I'd rather not go through rewritting their code unless I really > have to. > > It doesn't have to write the voxels in binary, I can convert them to a > binary > stream as an extra step in the process by writing a minor Fortran utility, > I > just need something to generate the voxels for me, in a cubic arrangement. > > > Thanks in advance! > > Gabriel Aires Urquiza Carvalho > > urquizagabes::gmail.com > Programa de Ps-Graduao em Qumica > Departamento de Qumica > Universidade Federal da Paraba - Brazil> > > --000e0cd67660e5d1e604d98b0a4f Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello,

With cubegen, if you go through the com= mand line and care to specify the format you should be able to get any grid= you like. I think it's all covered pretty well here:
http://www.gaussian.com/g_t= ech/g_ur/u_cubegen.htm

so I won't go details. But look at the npts section, spe= cifically with the -1 option.

Best,
Daniel<= br>


On 2 April 2013 20:48, Gabriel Aires Urquiza Carvalho urquizagabes{}gmail.com <owner-chemistry~!~ccl.net>= wrote:

Sent to CCL by: "Gabriel Aires Urquiza Carvalho" [urquizagabes a = gmail.com]
Dear CCL subscribers,

Is there any way I could get volumetric data of electron density in the for= m
of a cubic voxelized grid? I have tried the gaussian "cubegen" ut= ility but it
doesn't neccessarily generates cubic grids, and I need those to be cubi= c
because the other programs I'm using for my analysis can only cubic bin= ary
inputs and I'd rather not go through rewritting their code unless I rea= lly
have to.

It doesn't have to write the voxels in binary, I can convert them to a = binary
stream as an extra step in the process by writing a minor Fortran utility, = I
just need something to generate the voxels for me, in a cubic arrangement.<= br>

Thanks in advance!

Gabriel Aires Urquiza Carvalho

urquizagabes::gmail.com<= br> Programa de Ps-Graduao em Qumica
Departamento de Qumica
Universidade Federal da Paraba - Brazil



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