From owner-chemistry@ccl.net Fri Jan 15 01:35:00 2010 From: "Mannan K malie_03+*+yahoo.co.in" To: CCL Subject: CCL: How to generate sequences with specific residues at the intravel Message-Id: <-41048-100115013357-8881-f7pAhTN6qYC52uv+MfeQCg*|*server.ccl.net> X-Original-From: "Mannan K" Date: Fri, 15 Jan 2010 01:33:54 -0500 Sent to CCL by: "Mannan K" [malie_03:-:yahoo.co.in] Hi, I would like to generate all possible combination of aminoacid sequences for(XXCXXLXXPXX). Is there any automated tool to generate this? Mannan From owner-chemistry@ccl.net Fri Jan 15 03:48:01 2010 From: "Babak Khalili khalili.babak*|*gmail.com" To: CCL Subject: CCL: How to generate sequences with specific residues at the intravel Message-Id: <-41049-100115032148-12605-wywgWr7cXmzCIU5cbILraA^-^server.ccl.net> X-Original-From: Babak Khalili Content-Type: multipart/alternative; boundary=00151747b25eaf68e4047d2f414b Date: Fri, 15 Jan 2010 11:20:25 +0330 MIME-Version: 1.0 Sent to CCL by: Babak Khalili [khalili.babak-*-gmail.com] --00151747b25eaf68e4047d2f414b Content-Type: text/plain; charset=UTF-8 Hi Mannan Try Avogadro free soft ware at http://avogadro.en.softonic.com/ regards, Babak On Fri, Jan 15, 2010 at 10:03, Mannan K malie_03+*+yahoo.co.in < owner-chemistry__ccl.net> wrote: > > Sent to CCL by: "Mannan K" [malie_03:-:yahoo.co.in] > Hi, > I would like to generate all possible combination of aminoacid sequences > for(XXCXXLXXPXX). > Is there any automated tool to generate this? > > Mannan> > > --00151747b25eaf68e4047d2f414b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Mannan

Try Avogadro free soft ware at http://avogadro.en.softonic.com/

regards,
B= abak

On Fri, Jan 15, 2010 at 10:03, Manna= n K malie_03+*+yahoo.co.in <owner-chemistry__ccl.net= > wrote:

Sent to CCL by: "Mannan =C2=A0K" [malie_03:-:yahoo.co.in]
Hi,
I would like to generate all possible combination of aminoacid sequences fo= r(XXCXXLXXPXX).
Is there any automated tool to generate this?

Mannan



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--00151747b25eaf68e4047d2f414b-- From owner-chemistry@ccl.net Fri Jan 15 09:07:01 2010 From: "-yahoo.com" To: CCL Subject: CCL:G: coordinates in Gaussian Message-Id: <-41050-100114124352-951-zzDIj9zYjFmIxcV1uY6b2Q() server.ccl.net> X-Original-From: yahoo.com> Content-Type: multipart/alternative; boundary="0-1750184459-1263487671=:8644" Date: Thu, 14 Jan 2010 08:47:51 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: yahoo.com] --0-1750184459-1263487671=:8644 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear All, I have a molecular system consist of a number of molecules. When I do the g= eometrical optimization in Gaussian, the molecule is also symmetrized and t= he coordinates are changed when viewing in Gausview; however, when saving t= he result as a new jgf=A0 file(in Gaiusview) the coordinates are saved the = same as the input (not symmetrized). I can=A0 use the symmetrization option= in Gausview and=A0 use the reconnected Zmatrix but its a little time consu= ming. How can I directly do it in Gaussian? Thank you =0A=0A=0A --0-1750184459-1263487671=:8644 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All,
I have a molecular system consis= t of a number of molecules. When I do the geometrical optimization in Gauss= ian, the molecule is also symmetrized and the coordinates are changed when = viewing in Gausview; however, when saving the result as a new jgf  fil= e(in Gaiusview) the coordinates are saved the same as the input (not symmet= rized). I can  use the symmetrization option in Gausview and  use= the reconnected Zmatrix but its a little time consuming. How can I directl= y do it in Gaussian?

Thank you

=0A=0A=0A=0A= --0-1750184459-1263487671=:8644-- From owner-chemistry@ccl.net Fri Jan 15 20:05:00 2010 From: "Mark Onyango mark.onyango%x%tg.fh-giessen.de" To: CCL Subject: CCL:G: Contradictory integral options passed to UseFC Message-Id: <-41051-100115200336-12295-HSousDVu3R/KX8CEMIoTbA===server.ccl.net> X-Original-From: "Mark Onyango" Date: Fri, 15 Jan 2010 20:03:32 -0500 Sent to CCL by: "Mark Onyango" [mark.onyango-*-tg.fh-giessen.de] Dear all, I have run into a problem with a Gaussian09 Job. I have specified that the Integrals be kept in memory as I have lots of it. For some reason it keeps spitting out the following: Keep R1 ints in memory in canonical form, NReq=108612955 Contradictory integral options passed to UseFC Error termination via Lnk1e in /home/workstation/g09/l502.exe at Fri Jan 15 21:42:14 2010. This is my route section: %mem=7000MB %nprochshared=4 #p opt=tight td=(singlets,nstates=6,root=1) rcam-b3lyp/cc-pvdz density=current int=fmmnatoms=120 integral=ultrafinegrid symm=(scf,grad,int,follow) scf=incore I have tried the memory settings and the in-core keyword with other test jobs and it worked like a charm. Can anyone tell me, what I am missing?