From owner-chemistry@ccl.net Fri May 16 07:54:00 2014 From: "darren.rhodes darren.rhodes()gmail.com" To: CCL Subject: CCL: Re : CCL: Asking for cooperation in quantum calculations Message-Id: <-50091-140516043311-16886-B+j1FtkIGhX3cjhaUGldng:server.ccl.net> X-Original-From: "darren.rhodes" Content-Type: multipart/alternative; boundary=047d7bf0d62af974ca04f9804280 Date: Fri, 16 May 2014 09:33:01 +0100 MIME-Version: 1.0 Sent to CCL by: "darren.rhodes" [darren.rhodes(a)gmail.com] --047d7bf0d62af974ca04f9804280 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Arvydas Further to the crunchyard point by Abdelghani, below. You may also want to consider amazon web services. They're offering 750 hrs per month free computing time for 12 months. Here's someone who's uploaded firefly, http://www.achernyshev.com/compchem.html ... Please report back if you decide to go down this route. All the best from Milecastle 18 Darren. On 15 May 2014 21:08, may abdelghani may01dz a yahoo.fr < owner-chemistry[#]ccl.net> wrote: > > Sent to CCL by: may abdelghani [may01dz{:}yahoo.fr] > Hello, > You not need to cooperate with any one, become a member of this site: > https://www.crunchyard.com/, and your problem is solved. > > =C2=AB Crunchyard.com is a web based service that provides simulation res= ources > for engineering software, such as GAMESS (US), NWCHEM, GROMACS and CP2K= =E2=80=9D, > > Simply reformulate you input file to work with GAMESS (US), NWCHEM, > GROMACS or CP2K, and you get your results=E2=80=A6 > "For running multiple simulations cost effectively, the following flat > rate structure is provided: > Standard rate Dollars": > 8 cores 12 cores 16 cores > 1 day $9 $13 $17 > 1 week $61 $91 $121 > 1 month $260 $390 $520 > 3 months $780 $1170 $1 560 > 6 months $1560 $2 340 $3 120 > > > > -------------------------------------------- > En date de : Mer 14.5.14, Arvydas Tamulis tamulis9(!)gmail.com ccl.net> a =C3=A9crit : > > Objet: CCL: Asking for cooperation in quantum calculations > =C3=80: "Abdelghani, May " > Date: Mercredi 14 mai 2014, 5h33 > > Dear Colleagues, > > Would you please > to > cooperate with me in quantum chemical calculations of > supramolecule > containing of 717 atoms (C, N, O, H). > 1) Needs to > optimize > geometry by using, for example, DFT > method B97d and > the > 6-31G(d) basis > set in the G09RevB.01 program > package. > 2) Later > needs to calculate absorption > spectrum and > HOMO-m/LUMO+n (where m and > n=3D20), > for example, by > Turbomole program package > TD-DFT > PBE0 > method > with > the def-TZVP basis > set. > 3) Finally, > needs to calculate electron charge > density > transfer > in > 30 excited states using > Turbomole package. > > > I > will prepare all input files for potential colleagues who > wish to > collaborate. > I > will analyze > the calculation results and write the joint article similar > to our > already published: > Tamulis A, Grigalavicius M, > Baltrusaitis J (2013) Phenomenon of > quantum entanglement in a system composed of > two minimal protocells. > Orig Life Evol > Biosph > 43:49-66. > > > > With > best regards, > Arvydas > Tamulis > http://www.itpa.lt/~tamulis/ > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 "I have no doubt that if a party creates and sends an electronically created document then he will be treated as having signed it to the same extent that he would in law be treated as having signed a hard copy of the same document. The fact that the document is created electronically as opposed to as a hard copy can make no difference." Pelling J in Mehta v J Pereira Fernandes SA [2006] EWHC 813 (Ch) Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/ --047d7bf0d62af974ca04f9804280 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi = Arvydas

Further to the crunchyard point by Abdelghani, below.
You may also = want to consider amazon web services.=C2=A0 They're offering 750 hrs pe= r month free computing time for 12 months.

Here's= someone who's uploaded firefly, http://www.achernyshev.com/compchem.html ...

Please report back i= f you decide to go down this route.

All the best from Milecastle 18

<= div class=3D"gmail_default" style=3D"font-size:small"> Darren.


On 15 May 2014 21:08, may abdelghani may01dz a yahoo.fr <owner-chemistry[#]ccl.net> wrote:

Sent to CCL by: may abdelghani [may01dz{:}yahoo.fr]
Hello,
You not need to cooperate with any one, become a member of this site: https://www.crunchyard= .com/, and your problem is solved.

=C2=AB Crunchyard.com is a web based service that provides simulation resou= rces for engineering software, such as GAMESS (US), NWCHEM, GROMACS and CP2= K=E2=80=9D,

Simply =C2=A0reformulate you input file to work with GAMESS (US), NWCHEM, G= ROMACS or CP2K, and you get your results=E2=80=A6
"For running multiple simulations cost effectively, the following flat= rate structure is provided:
Standard rate Dollars":
=C2=A0 =C2=A0 =C2=A0 =C2=A0 8 cores =C2=A0 12 cores =C2=A0 =C2=A0 =C2=A0 = =C2=A016 cores
1 day =C2=A0 $9 =C2=A0 =C2=A0 =C2=A0 =C2=A0$13 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 $17
1 week =C2=A0$61 =C2=A0 =C2=A0 =C2=A0 $91 =C2=A0 =C2=A0 $121
1 month $260 =C2=A0 =C2=A0 =C2=A0$390 =C2=A0 =C2=A0$520
3 months =C2=A0 =C2=A0 =C2=A0 =C2=A0$780 =C2=A0 =C2=A0 =C2=A0$1170 =C2=A0 $= 1 560
6 months =C2=A0 =C2=A0 =C2=A0 =C2=A0$1560 $2 340 =C2=A0 =C2=A0 =C2=A0$3 120=



--------------------------------------------
En date de=C2=A0: Mer 14.5.14, Arvydas Tamulis tamulis9(!)gmail.com <owner-chemistry^-^ccl.net> a =C3=A9crit=C2=A0:
=C2=A0Objet: CCL: Asking for cooperation in quantum calculations
=C2=A0=C3=80: "Abdelghani, May " <may01dz^-^yahoo.fr>
=C2=A0Date: Mercredi 14 mai 2014, 5h33

=C2=A0Dear Colleagues,

=C2=A0Would you please
=C2=A0to
=C2=A0cooperate with me in quantum chemical calculations of
=C2=A0supramolecule
=C2=A0containing of 717 atoms (C, N, O, H).
=C2=A01) Needs to
=C2=A0optimize
=C2=A0geometry by using, for example, DFT
=C2=A0method B97d and
=C2=A0the
=C2=A06-31G(d) basis
=C2=A0set in the G09RevB.01 program
=C2=A0package.
=C2=A02) Later
=C2=A0needs to calculate absorption
=C2=A0spectrum and
=C2=A0HOMO-m/LUMO+n (where m and
=C2=A0n=3D20),
=C2=A0for example, by
=C2=A0Turbomole program package
=C2=A0TD-DFT
=C2=A0PBE0
=C2=A0method
=C2=A0with
=C2=A0the def-TZVP basis
=C2=A0set.
=C2=A03) Finally,
=C2=A0needs to calculate electron charge
=C2=A0density
=C2=A0transfer
=C2=A0in
=C2=A030 excited states using
=C2=A0Turbomole package.


=C2=A0I
=C2=A0will prepare all input files for potential colleagues who
=C2=A0wish to
=C2=A0collaborate.
=C2=A0I
=C2=A0will analyze
=C2=A0the calculation results and write the joint article similar
=C2=A0to our
=C2=A0already published:
=C2=A0Tamulis A, Grigalavicius M,
=C2=A0Baltrusaitis J (2013) Phenomenon of
=C2=A0quantum entanglement in a system composed of
=C2=A0two minimal protocells.
=C2=A0Orig Life Evol
=C2=A0Biosph
=C2=A043:49-66.



=C2=A0With
=C2=A0best regards,
=C2=A0Arvydas
=C2=A0Tamulis
=C2=A0http://www= .itpa.lt/~tamulis/



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--
"I have no doubt t= hat if a party creates and sends an electronically created document then he= will be treated as having signed it to the same extent that he would in la= w be treated as having signed a hard copy of the same document. The fact th= at the document is created electronically as opposed to as a hard copy can = make no difference." =C2=A0Pelling J in Mehta v J Pereira Fernandes SA= [2006] EWHC 813 (Ch)

Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/
--047d7bf0d62af974ca04f9804280--