From owner-chemistry@ccl.net Thu Mar 15 10:59:01 2018 From: "Carlos Simmerling carlos.simmerling#stonybrook.edu" To: CCL Subject: CCL: ACS COMP Division awards for Fall 2018 National Meeting Message-Id: <-53220-180315095804-30901-BBkg+rJ+WRfzk1XlkoZxTw],[server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Thu, 15 Mar 2018 09:58:01 -0400 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling{=}stonybrook.edu] Dear members of the computational chemistry community: On behalf of the Division of Computers in Chemistry (COMP) of the American Chemical Society, we are soliciting nominations for the 2018 COMP awards for the Fall 2018 National American Chemical Society Meeting (August 19-23, Boston MA). Please note most of the awards have a March 26th deadline. Application information can be found by following the links below. To find out more information about all COMP awards please visit our website http://www.acscomp.org CCG-sponsored award for grad students: http://www.acscomp.org/awards/chemical-computing-group-excellence-award Wiley-sponsored award for postdocs: http://www.acscomp.org/awards/the-comp- acs-outstanding-postdoc-award Openeye-sponsored outstanding junior faculty award: http://www.acscomp.org/awards/the-comp-acs-outstanding-junior-faculty-award Nvidia-sponsored GPU computing award: http://www.acscomp.org/awards/nvidia- gpu-award Schrdinger-sponsored award for Emerging Technologies in computational chemistry: http://www.acscomp.org/awards/symposium-on-emerging- computational-technologies COMP also provides a select number of undergraduate poster awards at the meeting. No special application is needed other than the normal abstract submission to the ACS MAPS system. Please contact Carlos Simmerling if you have any questions. Prof. Carlos Simmerling Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 acs.comp.awards^gmail.com From owner-chemistry@ccl.net Thu Mar 15 14:56:00 2018 From: "Anja Muzdalo muzdalo!^!gmail.com" To: CCL Subject: CCL: TS search algorithm code Message-Id: <-53221-180315142847-16003-0umWMV8o7aUCxFfDLEuBbQ.:.server.ccl.net> X-Original-From: "Anja Muzdalo" Date: Thu, 15 Mar 2018 14:28:45 -0400 Sent to CCL by: "Anja Muzdalo" [muzdalo=-=gmail.com] Dear CCL Subscribers, does anyone have tips on a generic transition state/structure search algorithm one could use, by means of "feeding it" single point energy evaluations from an external QM package? (an existing open-access code perhaps) Any type of a TS algorithm would do the job (e.g. Newton-Rhapson local), since we have a good idea of the geometry but have not implemented it for the QM method we are using at the moment. Thanks for any suggestions! Best, AM From owner-chemistry@ccl.net Thu Mar 15 23:34:01 2018 From: "Fedor Goumans goumans^scm.com" To: CCL Subject: CCL: TS search algorithm code Message-Id: <-53222-180315175416-13580-9h8ScFMnQHOTRJXeoMNUNg:server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="Apple-Mail=_B83F78DA-A453-4C2B-9BFC-A0171023559F" Date: Thu, 15 Mar 2018 22:54:00 +0100 Mime-Version: 1.0 (Mac OS X Mail 11.2 \(3445.5.20\)) Sent to CCL by: Fedor Goumans [goumans() scm.com] --Apple-Mail=_B83F78DA-A453-4C2B-9BFC-A0171023559F Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Dear AM, You could check out Johannes Kaestner's DL-FIND code for instance:=20 http://www.theochem.uni-stuttgart.de/kaestner/dlfind.html = Which has several TS optimizer, either Hessian- or gradient-based Although if you only have energies and no gradients, you will probably = need to teach it how to get numerical gradients.=20 To do Hessian-based TS search methods with only energies, you would have = then to do another numerical derivation of the gradients, which I guess = would become both costly and noisy =E2=80=A6=20 Best wishes, Fedor > On Mar 15, 2018, at 19:28, Anja Muzdalo muzdalo!^!gmail.com = wrote: >=20 >=20 > Sent to CCL by: "Anja Muzdalo" [muzdalo=3D-=3Dgmail.com] > Dear CCL Subscribers, >=20 > does anyone have tips on a generic transition state/structure search = algorithm one could use, by means of "feeding it" single point energy = evaluations from an external QM package? (an existing open-access code = perhaps) >=20 > Any type of a TS algorithm would do the job (e.g. Newton-Rhapson = local), since we have a good idea of the geometry but have not = implemented it for the QM method we are using at the moment. >=20 > Thanks for any suggestions! >=20 > Best,=20 > AM >=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>=20Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials = --Apple-Mail=_B83F78DA-A453-4C2B-9BFC-A0171023559F Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Dear = AM,
You could check out Johannes Kaestner's DL-FIND code = for instance: 
http://www.theochem.uni-stuttgart.de/kaestner/dlfind.html
Which has several TS optimizer, either Hessian- or = gradient-based
Although if you only have energies = and no gradients, you will probably need to teach it how to get = numerical gradients. 
To do Hessian-based TS = search methods with only energies, you would have then to do another = numerical derivation of the gradients, which I guess would become both = costly and noisy =E2=80=A6 

Best wishes,
Fedor

On Mar 15, 2018, at 19:28, Anja = Muzdalo muzdalo!^!gmail.com = <owner-chemistry-,-ccl.net> wrote:


Sent to CCL by: "Anja  Muzdalo" [muzdalo=3D-=3Dgmail.com]
Dear = CCL Subscribers,

does anyone have tips on a = generic transition state/structure search algorithm one could use, by = means of "feeding it" single point energy evaluations from an external = QM package? (an existing open-access code perhaps)

Any type of a TS algorithm would do the job (e.g. = Newton-Rhapson local), since we have a good idea of the geometry but = have not implemented it for the QM method we are using at the moment.

Thanks for any suggestions!

Best,
AM



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Dr. T. P. M. (Fedor) Goumans
Business Developer
Software for Chemistry & = Materials BV
De Boelelaan 1083
1081 HV = Amsterdam, The Netherlands
T +31 20 598 7625
https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-m= aterials




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