The authors keep adding new features. My favorite is parallelization!<= /div>

All the best,

Mark.

-----------------------------------------------------

Dr. Mark Iron,

Computational Chemistry Unit,

Department of Chemical Research Support,

Kimmelman 251,

Weizmann Institute of Science,

Rehovot, Israel 76100.

Tel: +972 8 934 6218

Fax: +972 8 934 4142

e-mail: mark.a.iron[A]weiz= mann.ac.il

web: http://compchem.w= eizmann.ac.il/ccu/

No trees were killed in the sending of this message.

However, a large number of electrons were terribly inconvenienced.

Sent from my iPad

On Apr 16, 2014, at 3:16 AM, "Jinsong Zhao jszhao/ayeah.net" <owner-chemistry[A]ccl.net> wrote:

Sent to CCL by: Jinsong Zhao [jszhao++yeah.net]
Hi there,

I have googled and found that there are various copy of Mopac6 and Mo= pac7 code with different patch level. However, the reliability can not be j= ustified. Thus, I am wondering whether there is a copy of Mopac6 and/or Mop= ac7 that are considered as credible by you, the computational chemist. Thank you very much for any hints.

Best wishes,
Jinsong

-=3D This is automatically added to each message by the mailing scrip= t =3D-
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--_000_42F43E1BC31F422A9B856F6A79BC5A21weizmannacil_-- From owner-chemistry@ccl.net Wed Apr 16 03:50:01 2014 From: "Daniel Jana dfjana,,gmail.com" To: CCL Subject: CCL: Mopac6 and Mopac7 code Message-Id: <-49924-140416033513-28310-+t2quI2+ZBgWvHiARPjLBA]^[server.ccl.net> X-Original-From: Daniel Jana Content-Type: text/plain; charset=UTF-8 Date: Wed, 16 Apr 2014 09:35:05 +0200 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana**gmail.com] Hello, The author of Mopac does not make immediately clear on the website which subversion you are downloading. The file is updated when a new version comes out, but the name stays the same. As such, downloads done in different moments may end up being different patch levels of Mopac. But I agree with Mark, why not do things properly and download it from the website? It's free and you are sure you download the latest version of the program (and with no malware attached). Best, Daniel On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net wrote: > > Sent to CCL by: Jinsong Zhao [jszhao++yeah.net] > Hi there, > > I have googled and found that there are various copy of Mopac6 and Mopac7 > code with different patch level. However, the reliability can not be > justified. Thus, I am wondering whether there is a copy of Mopac6 and/or > Mopac7 that are considered as credible by you, the computational chemist. > Thank you very much for any hints. > > Best wishes, > Jinsonghttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > From owner-chemistry@ccl.net Wed Apr 16 08:22:01 2014 From: "Jalal L jzalchem_+_gmail.com" To: CCL Subject: CCL:G: How not to automatically end multi step jobs (--link1--)? Message-Id: <-49925-140416034334-1658-i8B95ybVcWd4sX7+ogk/5w:_:server.ccl.net> X-Original-From: Jalal L Content-Type: multipart/alternative; boundary=001a11c12d648439e104f7241279 Date: Wed, 16 Apr 2014 11:43:28 +0400 MIME-Version: 1.0 Sent to CCL by: Jalal L [jzalchem===gmail.com] --001a11c12d648439e104f7241279 Content-Type: text/plain; charset=UTF-8 When a multi-step job is run by joining several input files using the --link1-- command in Gaussian, the job automatically terminates on error. Is there a way for the job not to terminate on error, i.e., if error termination is found in one input file, the job automatically starts the next input file under the next --link1--? This is not unlike batch execution, where there is the option of unchecking the "End Batch Run on Error". Please advise if there is something similar or a code for multi-step job using --link1-- command in Gaussian? Best regards and thanks, Jalal Laloo (jzalchem-*-gmail.com) --001a11c12d648439e104f7241279 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

When a m=
ulti-step job is run by joining several input files using the
--link1-- command in Gaussian, the job automatically terminates on error.
Is there a way for the job not to terminate on error, i.e., if error
termination is found in one input file, the job automatically starts the
next input file under the next --link1--?

This is not unlike batch execution, where there is the option of unchecking
the "End Batch Run on Error".
Please advise if there is something similar or a code for multi-step job
using --link1-- command in Gaussian?

Best regards and thanks,
Jalal Laloo
(jzalchem-*-gmail.com)

--001a11c12d648439e104f7241279-- From owner-chemistry@ccl.net Wed Apr 16 08:57:01 2014 From: "Simon Cross simon_._moldiscovery.com" To: CCL Subject: CCL: FLAP 2.0 & WaterFLAP Message-Id: <-49926-140416040449-8903-3xk8yPgbeAuZ6aRaVKIqSw-x-server.ccl.net> X-Original-From: Simon Cross Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 16 Apr 2014 10:04:34 +0200 MIME-Version: 1.0 Sent to CCL by: Simon Cross [simon*moldiscovery.com] Dear Colleagues, We are very proud to announce the release of FLAP 2.0 for virtual screening, pharmacophore modelling, 3D-QSAR, docking, and water prediction. FLAP is based on GRID Molecular Interaction Fields, in combination with pharmacophoric quadruplet fingerprints, and enables candidate similarity to be calculated to a template in both ligand-based and structure-based approaches. The fingerprints can be used directly to compare structure, or to perform ligand-based alignment and structure-based pose prediction. These alignments are scored according to GRID MIF similarity, allowing candidates to be ranked according to how well they match the template. A wide range of GRID MIF similarities can be calculated, including a global similarity score. Additionally, target specific scores can be parameterised using known active/inactive data to train the method. For virtual screening, FLAP has been validated against a number of prospective targets to find adenosine receptor antagonists, folate cycle inhibitors, NorA inhibitors, and influenza viruses. Pharmacophore elucidation can be performed from a set of active molecules, using the FLAPpharm approach that is based on FLAP ligand-based alignments. 3D-QSAR can be performed using the FLAP alignments, or alternatively a fuzzy maximal common subgraph based alignment, in addition to the GRID MIFs and statistical approaches such as PCA/PLS. FLAP 2.0 contains a number of significant enhancements compared to FLAP 1.0. WaterFLAP is a new approach based on GRID MIFs to predict site water locations and networks; the waters are then scored using the new CRY field (combined hydrophobicity and lipophilicity), ENTR (to estimate the entropic character), and the OH2 water enthalpy. These scores quickly enable determination of structural, displaceable, and bulk waters, and have been used to predict the kinetics of binding. The docking algorithm FLAPdock has been extensively re-parameterised and validated on hundreds of crystal structures including the Astex and DUD datasets. Additionally, FLAPdock is able to use the WaterFLAP waters to guide pose prediction, giving improved results where bridging waters are critical for binding. The GRID procedure is now accessible from within FLAP to allow full binding site characterisation and analysis. Key features include: - Fast ligand-based and structure-based virtual screening using FLAP fingerprints - Improved virtual screening accuracy using FLAP alignment and GRID MIF scoring - Optional user-specified pharmacophoric feature constraints - Ligand-based alignment and structure-based pose prediction using GRID MIFs - Pharmacophore elucidation and screening - Automatic pocket detection for structure-based design - GRID MIF calculation using all standard GRID probes - Linear Discriminant Analysis enables the training of target focused scoring functions - Enrichment plot analysis enables screening approach validation prior to prospective screening - Fuzzy maximal common substructure alignment - 3D-QSAR analysis - WaterFLAP water prediction, scoring, and analysis - FLAPdock docking using GRID MIFs and WaterFLAP waters - MoKa integration for automatic protonation and tautomer enumeration and selection (requires FLAP-Suite edition) - VolSurf+ integration to enable virtual screening that includes pharmacokinetic properties (requires a separate VolSurf+ license) FLAP is available for both Windows and Linux operating systems. More information about FLAP can be found here: http://www.moldiscovery.com/soft_flap.php Kind regards, Simon Dr. Simon Cross Snr Scientist & Product Manager Molecular Discovery Ltd Email: simon[at]moldiscovery[dot]com Molecular Discovery provides robust, high-quality and innovative computational methods addressing pharmaceutical needs in the field of drug discovery, including methods for virtual screening, lead optimisation, ADME modelling and metabolism research. Molecular Discovery software products offer calculation of accurate Molecular Interaction Fields for structure-based design (GRID), water prediction for structure-based design (FLAP), ligand-based and structure-based virtual screening (FLAP), pharmacophore elucidation (FLAP), metabolism prediction (MetaSite), metabolite identification (Mass-MetaSite), scaffold hopping (SHOP), pKa prediction (MoKa), 3D-QSAR modeling (FLAP, Pentacle) to improve efficiency in modern drug discovery. More information can be found on the main page: http://www.moldiscovery.com/ From owner-chemistry@ccl.net Wed Apr 16 13:57:00 2014 From: "David A Case case,,biomaps.rutgers.edu" To: CCL Subject: CCL: Announcement: Release of Amber14 and AmberTools14 Message-Id: <-49927-140416074746-15162-HQyK4GEczfKa1k8lnUtAlQ{=}server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 16 Apr 2014 07:47:39 -0400 Mime-Version: 1.0 Sent to CCL by: David A Case [case**biomaps.rutgers.edu] I am pleased to announce the release Amber14 and AmberTools14. (There was/is no Amber13: starting with Amber12, the version number matches the last two digits of the year of release.) Amber is a suite of programs designed for molecular dynamics simulations of biomolecules. For information on what is new in Amber14, and how to order it, please visit: http://ambermd.org/#Amber14 AmberTools14 consists of several independently developed packages that work well by themselves, and with Amber itself. Key facilities allow the preparation of systems for MD simulations, and analysis of trajectories. The suite can also be used to carry out complete molecular dynamics investigations, employing explicit, generalized Born, Poisson-Boltzmann or 3D-RISM solvent models. AmberTools is released under the GNU General Public License (GPL), with some components using other open source licenses. For more information, and to download AmberTools14, please visit: http://ambermd.org/#AmberTools ...dave case (For the Amber development team: http://ambermd.org/contributors.html ) From owner-chemistry@ccl.net Wed Apr 16 16:43:00 2014 From: "Jinsong Zhao jszhao]![yeah.net" To: CCL Subject: CCL: Mopac6 and Mopac7 code Message-Id: <-49928-140416162409-895-xBz9zx2R/HDps/BgEiTFuQ^-^server.ccl.net> X-Original-From: Jinsong Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 16 Apr 2014 13:23:49 -0700 MIME-Version: 1.0 Sent to CCL by: Jinsong Zhao [jszhao]*[yeah.net] Hello, I just hope to get a credible code, and then read it. So I don't care about the binary release with plenty of new features. Regards, Jinsong On 2014/4/16 0:35, Daniel Jana dfjana,,gmail.com wrote: > > Sent to CCL by: Daniel Jana [dfjana**gmail.com] > Hello, > > The author of Mopac does not make immediately clear on the website > which subversion you are downloading. The file is updated when a new > version comes out, but the name stays the same. As such, downloads > done in different moments may end up being different patch levels of > Mopac. > > But I agree with Mark, why not do things properly and download it from > the website? It's free and you are sure you download the latest > version of the program (and with no malware attached). > > Best, > Daniel > > On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net > wrote: >> >> Sent to CCL by: Jinsong Zhao [jszhao++yeah.net] >> Hi there, >> >> I have googled and found that there are various copy of Mopac6 and Mopac7 >> code with different patch level. However, the reliability can not be >> justified. Thus, I am wondering whether there is a copy of Mopac6 and/or >> Mopac7 that are considered as credible by you, the computational chemist. >> Thank you very much for any hints. >> >> Best wishes, >> Jinsong > From owner-chemistry@ccl.net Wed Apr 16 17:18:00 2014 From: "Mikael Johansson mikael.johansson++iki.fi" To: CCL Subject: CCL: Negative Ionization potential Message-Id: <-49929-140416164646-24703-v8h6GpsYiuSSHwf9IwvNZQ-.-server.ccl.net> X-Original-From: Mikael Johansson Content-Type: multipart/mixed; BOUNDARY="-696237619-1881385875-1397681197=:7125" Date: Wed, 16 Apr 2014 23:46:36 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Mikael Johansson [mikael.johansson{:}iki.fi] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---696237619-1881385875-1397681197=:7125 Content-Type: text/plain; charset=iso-8859-1; format=flowed Content-Transfer-Encoding: 8BIT Hello Morgan and All, There's nothing intrinsically odd with negative IP's. As commented, it just means that the species is more stable when it loses an electron. Add enough electrons to any molecule and it will at some point have a negative IP... Sometimes the higher-energy anionic states can be "real" in the sense that they have a finite life-time before the electron escapes. The simplest example would perhaps be the (or rather, a) helium anion. When doing DFT calculations, many times the higher energy of the anions will be an artifact, though, due to self-interaction error and wrong asymptotic behaviour of the xc potential; you probably have positive occupied orbital energies for your molecules. You could try to do LC-corrected DFT (not w/ Turbomole, though). Or then a recently proposed methodology where the density (orbitals) of the molecules/anions are computed at HF level, and then the DFT energy is evaluated using the HF orbitals (non-SCF). I have no personal experience with how that works, but the idea seems sound enough for the pragmatic: [1] Kim, Sim, Burke, "Avoiding unbound anions in density functional calculations", JCP 134 (2011) 171103. http://dx.doi.org/10.1063/1.3590364 For a good general overview, see: [2] Simon, "Molecular anions", JPCA 112 (2008) 6401. http://dx.doi.org/10.1021/jp711490b Good luck, Mikael J. http://www.iki.fi/~mpjohans/ On Tue, 15 Apr 2014, Durand Morgan durand_morgan::yahoo.fr wrote: > Dear All, > � > Thank you very much�for your replies. > > Here is the protocole I used for both M and M-1e- forms of the molecule. > � > Conformational search (Based on Balloon + BP-86 SVP +BP-86 TZVP) > BP-86 TZVP frequency analysis to check for a true minimum > PBE0 def2-TZVP Geometry optimization > PBE0 def2-TZVPPD Single point energy > > Based on these calculations, I compute the adiabatic IP based on the > energy difference corrected with the enthalpic and entropic correction. > > As suggested, I checked the initial geometry of the molecules leading > to negative IP. All of them have a carboxylate in alpha of an amine > group. For the lowest energy M+ form, the amine group seems planar or > nearly planar. I guess it would be suspect for the M form but I don't > know in the case of the M+ form. > � > Any ideas ? > � > Best Regards, > � > Morgan ---696237619-1881385875-1397681197=:7125-- From owner-chemistry@ccl.net Wed Apr 16 19:16:00 2014 From: "John McKelvey jmmckel(-)gmail.com" To: CCL Subject: CCL: Mopac6 and Mopac7 code Message-Id: <-49930-140416191248-29104-vU9Aq5IP8xdcuSOjgo3Vgg]_[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=047d7b4512a2ad49bf04f7310de2 Date: Wed, 16 Apr 2014 19:12:41 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel,,gmail.com] --047d7b4512a2ad49bf04f7310de2 Content-Type: text/plain; charset=UTF-8 I believe that there is a cleaned up version of MOPAC-7 in the CCL archives. There may also be a copy of MOPAC-6. John On Wed, Apr 16, 2014 at 4:23 PM, Jinsong Zhao jszhao]![yeah.net < owner-chemistry.:.ccl.net> wrote: > > Sent to CCL by: Jinsong Zhao [jszhao]*[yeah.net] > Hello, > > I just hope to get a credible code, and then read it. So I don't care > about the binary release with plenty of new features. > > Regards, > Jinsong > > On 2014/4/16 0:35, Daniel Jana dfjana,,gmail.com wrote: > >> >> Sent to CCL by: Daniel Jana [dfjana**gmail.com] >> Hello, >> >> The author of Mopac does not make immediately clear on the website >> which subversion you are downloading. The file is updated when a new >> version comes out, but the name stays the same. As such, downloads >> done in different moments may end up being different patch levels of >> Mopac. >> >> But I agree with Mark, why not do things properly and download it from >> the website? It's free and you are sure you download the latest >> version of the program (and with no malware attached). >> >> Best, >> Daniel >> >> On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net >> wrote: >> >>> >>> Sent to CCL by: Jinsong Zhao [jszhao++yeah.net] >>> Hi there, >>> >>> I have googled and found that there are various copy of Mopac6 and Mopac7 >>> code with different patch level. However, the reliability can not be >>> justified. Thus, I am wondering whether there is a copy of Mopac6 and/or >>> Mopac7 that are considered as credible by you, the computational chemist. >>> Thank you very much for any hints. >>> >>> Best wishes, >>> Jinsonghttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/ > chemistry/announcements/conferences/> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel.:.gmail.com --047d7b4512a2ad49bf04f7310de2 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

I believe that there is a cleaned up v= ersion of MOPAC-7 in the CCL archives.=C2=A0 There may also be a copy of MO= PAC-6.

John

On Wed, Apr 16, 2014 at 4:23 PM, Jinsong Zhao jszhao]![yeah.net <owner-chemistry.:.ccl.net> wrote:<= br>

Sent to CCL by: Jinsong Zhao [jszhao]*[yeah.net]
Hello,

I just hope to get a credible code, and then read it. So I don't care a= bout the binary release with plenty of new features.

Regards,
Jinsong

On 2014/4/16 0:35, Daniel Jana dfjana,,gmail.com wrote:

Sent to CCL by: Daniel Jana [dfjana**gmail.com]
Hello,

The author of Mopac does not make immediately clear on the website
which subversion you are downloading. The file is updated when a new
version comes out, but the name stays the same. As such, downloads
done in different moments may end up being different patch levels of
Mopac.

But I agree with Mark, why not do things properly and download it from
the website? It's free and you are sure you download the latest
version of the program (and with no malware attached).

Best,
Daniel

On 16 April 2014 01:38, Jinsong Zhao jszhao/ayeah.net
<owner-chemistry+*+ccl.net<= /a>> wrote:

Sent to CCL by: Jinsong Zhao [jszhao++yeah.net]
Hi there,

I have googled and found that there are various copy of Mopac6 and Mopac7 code with different patch level. However, the reliability can not be
justified. Thus, I am wondering whether there is a copy of Mopac6 and/or Mopac7 that are considered as credible by you, the computational chemist. Thank you very much for any hints.

Best wishes,
Jinsong

-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY.:.ccl.net or use:
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge

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Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/=

--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel.:.gmail.com

--047d7b4512a2ad49bf04f7310de2-- From owner-chemistry@ccl.net Wed Apr 16 19:51:00 2014 From: "Reza Shojaei shojaei81**gmail.com" To: CCL Subject: CCL: Wrong symmetry Message-Id: <-49931-140416193941-5946-SXPIcso9OQa5ZJhSXAP+uA#%#server.ccl.net> X-Original-From: "Reza Shojaei" Date: Wed, 16 Apr 2014 19:39:40 -0400 Sent to CCL by: "Reza Shojaei" [shojaei81:-:gmail.com] Dear All, I have optimized Aniline (C6H5NH2) using different methods and basis sets, and despite Aniline is a single conformer compound but my optimization falls on a transition state with negative frequency. What does it mean? Does Aniline have another conformer?!! How can I solve this problem in G09? It must have no negative frequency. From owner-chemistry@ccl.net Wed Apr 16 21:36:00 2014 From: "Jahn Ozdoruk cozdoruk]![nvidia.com" To: CCL Subject: CCL: Join Us for Webinars: GPU-Accelerated TeraChem, AMBER and Folding,,home Message-Id: <-49932-140416185410-28148-G9VG8OwJK7thNRQuQCeacw,,server.ccl.net> X-Original-From: "Jahn Ozdoruk" Date: Wed, 16 Apr 2014 18:54:09 -0400 Sent to CCL by: "Jahn Ozdoruk" [cozdoruk * nvidia.com] I want to invite you to three exciting webinars hosted by leading scientists and researchers in the field of Molecular Dynamics and Quantum Chemistry. Learn how your colleagues are utilizing the computational power of GPUs to accelerate their science, and how you can get started with GPUs as well. 1. Large-scale DFT Calculations on GPUs with TeraChem Date: Apr 22nd, 9am PST Hosted by: Professor Heather Kulik, MIT Register at: http://bit.ly/TeraChem Recent advances in reformulating electronic structure algorithms for GPUs have made DFT calculations on systems comprising up to O(10^3) atoms feasible. Join Professor Heather Kulik to learn about how she leverages TeraChem, a GPU-accelerated quantum chemistry application, to investigate large-scale quantum mechanical features in applications ranging from protein structures to mechanochemical deplolymerization. 2. An Overview of AMBER 14 - Creating the World's Fastest MD Package Date: May 13th, 9am PST Hosted by: Prof. R. Walker, UC San Diego; Prof. A. Roitberg, University of Florida; S. Grand, Amazon Web Services Register at: http://bit.ly/AMBER14 This webinar will provide an overview of new GPU-accelerated features in the recently released AMBER Molecular Dynamics Software package version 14. New features include support for multi- dimensional replica exchange MD and hydrogen mass partitioning. High performance peer-to-peer support and optimizations make version 14 the fastest MD software package on commodity hardware. 3. The Next Steps for Folding+/-home Date: Jun 3rd, 9am PST Hosted by: Professor Vijay Pande, Stanford University Register at: http://bit.ly/FolHome Folding+/-home, a large-scale distributed computing project, has made significant advances in our ability to simulate diseases at the molecular scale with new algorithms and the use of GPUs. Join Professor Vijay Pande in a discussion about the successes of Folding+/-home so far and his plans on new initiatives to greatly enhance what the project can achieve. Try GPUs for Free You can test drive the latest NVIDIA GPUs for free and experience a significant speed up for your science. Either run your own code or try one of the preloaded applications like AMBER, GROMACS, LAMMPS, or NAMD. Register for GPU Test Drive at: http://bit.ly/GPUTestDrive Please forward this invitation to your colleagues who may be interested. Thanks, Jahn C. Ozdoruk Product Mgr, NVIDIA +/-canozdoruk From owner-chemistry@ccl.net Wed Apr 16 22:55:00 2014 From: "Thomas Stockfisch tomstockfisch~~gmail.com" To: CCL Subject: CCL: Wrong symmetry Message-Id: <-49933-140416225233-12524-s0kGHJ+EP7T8BWxHKdgXlQ|,|server.ccl.net> X-Original-From: Thomas Stockfisch Content-Type: multipart/alternative; boundary="Apple-Mail=_DD515062-8603-445B-A209-2EABBC973292" Date: Wed, 16 Apr 2014 19:52:23 -0700 Mime-Version: 1.0 (Apple Message framework v1283) Sent to CCL by: Thomas Stockfisch [tomstockfisch#gmail.com] --Apple-Mail=_DD515062-8603-445B-A209-2EABBC973292 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Did you get a planar structure? That is a transition state. The ground = state has a slightly lower energy with the NH2 group puckered. Did you force planar symmetry? Thomas Stockfisch, Ph.D. tomstockfisch###gmail.com http://www.tstockfisch.com http://www.linkedin.com/pub/tom-stockfisch/3/948/4b3 760-497-4108 On Apr 16, 2014, at 4:39 PM, Reza Shojaei shojaei81**gmail.com wrote: >=20 > Sent to CCL by: "Reza Shojaei" [shojaei81:-:gmail.com] > Dear All, >=20 > I have optimized Aniline (C6H5NH2) using different methods and basis = sets, and despite Aniline is a single conformer compound but my = optimization falls on a transition state with negative frequency.=20 >=20 > What does it mean? Does Aniline have another conformer?!! >=20 > How can I solve this problem in G09? It must have no negative = frequency. >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --Apple-Mail=_DD515062-8603-445B-A209-2EABBC973292 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Did = you get a planar structure? That is a transition state. The = ground state has a slightly

lower energy with the NH2 group = puckered.

Did you force planar symmetry?

tomstockfisch###gmail.com

<= div>http://www.tstockfisch.com

http://www.l= inkedin.com/pub/tom-stockfisch/3/948/4b3

760-497-4108

<= /div>