From owner-chemistry@ccl.net Wed Mar 22 00:36:01 2017 From: "AXEL LONTSI adonmage:+:gmail.com" To: CCL Subject: CCL:G: problem with loading a .gjf file for NMR COMPUTATION Message-Id: <-52712-170321155950-14029-UZ+ZVduTPs1kn/8Vf0PwNg]_[server.ccl.net> X-Original-From: "AXEL LONTSI " Date: Tue, 21 Mar 2017 15:59:49 -0400 Sent to CCL by: "AXEL LONTSI " [adonmage]![gmail.com] HELLO TO ALL THANK YOU FOR THE ANSWER OF MY FORMER QUESTION i use GAUSSIAN 09 REVISION-D01 SMP IN WINDOWS 7 INTEL 64BITS NOW I HAVE A PROBLEM WITH A .GJF WHICH DONT WANT TO LOAD this is the .gjf content : %mem=3gb %nproc=2 %chk=cis-3-methylcyclohexanol-initial_geometry-conf-1.chk # b3lyp/6-311+G(2d,p) nmr guess=read geom=check integral(ultrafinegrid) scrf=(iefpcm,read,solvent=chloroform) Candidate Structure: cis-3-methylcyclohexanol-initial_geometry, Conformer: 1, NMR calculation with chloroform solvation 0 1 radii=bondi ____________________________________________________________________________ cis-3-methylcyclohexanol-initial_geometry-conf-1.chk, nmr-shielding.gjf, and cis-3-methylcyclohexanol-initial_geometry-conf-1.out are in the same folder when I run this .gjf file it gives me A DIALOG BOX error: CConnectionGCOM::ReadGaussLink0Route () can't read geometries indirectly > from checkpoints files Line number 8 PLEASE WHAT IS THE MEANING OF THAT PROBLEM AND HOW CAN I SOLVE IT? THANKS FOR ANSWERS! BEST REGARDS, From owner-chemistry@ccl.net Wed Mar 22 14:08:01 2017 From: "Michael Gilson mgilson+/-ucsd.edu" To: CCL Subject: CCL: Invitation to webinar on the Drug Design Data Resource (D3R) blinded prediction challenges, Monday March 27 Message-Id: <-52713-170322140728-21899-ukQpUWh4NMINEZZ0xH+NTA[a]server.ccl.net> X-Original-From: Michael Gilson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Wed, 22 Mar 2017 11:07:21 -0700 MIME-Version: 1.0 Sent to CCL by: Michael Gilson [mgilson=ucsd.edu] Dear Colleagues, We are pleased to invite you to join the Drug Design Data Resource (D3R) Webinar, 8am - 2pm Pacific Time, Monday, March 27. The agenda is here: https://drugdesigndata.org//about/d3r-webinar-march-27-2017 Topics include: - reports on the docking, scoring and free energy blinded prediction challenges PL-2016-1 and Grand Challenge 2 - refinement of co-crystal structures in relation to assessment of pose predictions - plans for future Grand Challenges and the new Continuous Evaluation of Ligand Pose Predictions challenge (CELPP; https://drugdesigndata.org/about/celpp) To attend, please register via this link: https://attendee.gotowebinar.com/register/2255817810665640194 You will then be sent a confirmation email. Please follow the "check system requirements" link in that email, to make sure you have the required plugin and are ready to go before the meeting starts. Best regards, The D3R Team https://drugdesigndata.org/ From owner-chemistry@ccl.net Wed Mar 22 19:42:00 2017 From: "Tandon Swetanshu tandons===tcd.ie" To: CCL Subject: CCL:G: problem with loading a .gjf file for NMR COMPUTATION Message-Id: <-52714-170322183832-18017-mU96Uo3v6dzg7oBImRNlTw{:}server.ccl.net> X-Original-From: Tandon Swetanshu Content-Type: multipart/alternative; boundary=001a114e4d001a7ab6054b596bff Date: Wed, 22 Mar 2017 22:38:24 +0000 MIME-Version: 1.0 Sent to CCL by: Tandon Swetanshu [tandons::tcd.ie] --001a114e4d001a7ab6054b596bff Content-Type: text/plain; charset=UTF-8 Hi Axel, It seems that you are trying to run a calculation using a previous chcekpoint file to read the geometry. In that case you probably won't be able to open the file in gaussview. You need to call the file directly in gaussian. You can also open the output file and use that to make a new gjf file but then you are basically running a fresh calculation using a (probably slightly better) new set of coordinates. On 21 March 2017 at 19:59, AXEL LONTSI adonmage:+:gmail.com < owner-chemistry|,|ccl.net> wrote: > > Sent to CCL by: "AXEL LONTSI " [adonmage]![gmail.com] > HELLO TO ALL > > THANK YOU FOR THE ANSWER OF MY FORMER QUESTION > > i use GAUSSIAN 09 REVISION-D01 SMP IN WINDOWS 7 INTEL 64BITS > > NOW I HAVE A PROBLEM WITH A .GJF WHICH DONT WANT TO LOAD > > this is the .gjf content : > > %mem=3gb > %nproc=2 > %chk=cis-3-methylcyclohexanol-initial_geometry-conf-1.chk > > # b3lyp/6-311+G(2d,p) nmr guess=read geom=check integral(ultrafinegrid) > scrf=(iefpcm,read,solvent=chloroform) > > Candidate Structure: cis-3-methylcyclohexanol-initial_geometry, > Conformer: 1, NMR calculation with chloroform solvation > > 0 1 > > radii=bondi > ____________________________________________________________ > ________________ > > cis-3-methylcyclohexanol-initial_geometry-conf-1.chk, nmr-shielding.gjf, > and cis-3-methylcyclohexanol-initial_geometry-conf-1.out are in the same > folder > > when I run this .gjf file it gives me A DIALOG BOX error: > > CConnectionGCOM::ReadGaussLink0Route () can't read geometries indirectly > > from checkpoints files > Line number 8 > > PLEASE WHAT IS THE MEANING OF THAT PROBLEM AND HOW CAN I SOLVE IT? > > THANKS FOR ANSWERS! > > BEST REGARDS,> > > --001a114e4d001a7ab6054b596bff Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Axel,

It seems that you are tryi= ng to run a calculation using a previous chcekpoint file to read the geomet= ry. In that case you probably won't be able to open the file in gaussvi= ew. You need to call the file directly in gaussian.
You can also = open the output file and use that to make a new gjf file but then you are b= asically running a fresh calculation using a (probably slightly better) new= set of coordinates.



On 21 March 2017 at 19:59, AXEL LONTSI adonmage:+:gmail.com <owner-chemistry|,|ccl.net&= gt; wrote:

Sent to CCL by: "AXEL=C2=A0 LONTSI " [adonmage]![gmail.com]
HELLO TO ALL

THANK YOU FOR THE ANSWER OF MY FORMER QUESTION

i use GAUSSIAN 09 REVISION-D01 SMP IN WINDOWS 7 INTEL 64BITS

NOW I HAVE A PROBLEM WITH A .GJF WHICH DONT WANT TO LOAD

this is the .gjf content :

%mem=3D3gb
%nproc=3D2
%chk=3Dcis-3-methylcyclohexanol-initial_geometry-conf-1.chk

# b3lyp/6-311+G(2d,p) nmr guess=3Dread geom=3Dcheck integral(ultrafinegrid)= scrf=3D(iefpcm,read,solvent=3Dchloroform)

Candidate Structure: cis-3-methylcyclohexanol-initial_geometry, Confor= mer: 1, NMR calculation with chloroform solvation

0 1

radii=3Dbondi
_________________________________________________________________= ___________

cis-3-methylcyclohexanol-initial_geometry-conf-1.chk, nmr-shielding.gj= f, and cis-3-methylcyclohexanol-initial_geometry-conf-1.out are in the= same folder

when I run this .gjf file it gives me A DIALOG BOX error:

CConnectionGCOM::ReadGaussLink0Route () can't read geometries indi= rectly
> from checkpoints files
Line number 8

PLEASE WHAT IS THE MEANING OF THAT PROBLEM AND HOW CAN I SOLVE IT?

THANKS FOR ANSWERS!

BEST REGARDS,



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