From owner-chemistry@ccl.net Mon Feb 22 12:49:01 2016 From: "Rajarshi Guha rajarshi.guha]![gmail.com" To: CCL Subject: CCL: Call for Papers (ACS Fall Meeting 2016) - Shedding Light on the Dark Genome Message-Id: <-52030-160222124811-4065-VWKuqX6h0j14HwZeBT0pzw\a/server.ccl.net> X-Original-From: Rajarshi Guha Content-Type: multipart/alternative; boundary=94eb2c06c2403b4d0e052c5f6ff8 Date: Mon, 22 Feb 2016 12:48:03 -0500 MIME-Version: 1.0 Sent to CCL by: Rajarshi Guha [rajarshi.guha=-=gmail.com] --94eb2c06c2403b4d0e052c5f6ff8 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Shedding Light on the Dark Genome - Methods, Tools & Case Studies 252nd ACS National Meeting Philadelphia, Aug 21-25, 2016 CINF Division Dear Colleagues, we are organizing a symposium at the Fall ACS meeting in Philadelphia focusing on computational, experimental and hybrid approaches to characterizing the unstudied and understudied druggable genome. In 2014 the NIH initiated a program titled, =E2=80=9CIlluminating = the Druggable Genome=E2=80=9D (IDG) with the goal of improving our understandin= g of the properties and functions of proteins that are currently unannotated within the four most commonly drug-targeted protein families - GPCRs, ion channels, nuclear receptors and kinases. As part of this program a Knowledge Management Center (KMC) was formed, as a collaboration between six academic center, who=E2=80=99s goal was to develop an integrative infor= matics platform to collect data, develop data driven prioritization schemes, analytical methods and disseminate standardized/annotated information related to the unannotated proteins in the four gene families of interest. In this symposium, members of the various components of the IDG program will present the results of ongoing work related to experimental methods, target prioritization, data aggregation and platform development. In addition, we welcome contributions related to the identification of druggable targets, approaches to quantify druggability and novel approaches to integrating disparate data source with the goal of shedding light on the "dark genome" The deadline for abstract submissions is March 29, 2016. All abstracts should be submitted via MAPS at http://bit.ly/1mMqLHj. If you have any questions feel free to contact Tudor or myself Rajarshi Guha NCATS, NIH guhar=mail.nih.gov Tudor Oprea University of New Mexico TOprea=salud.unm.edu --=20 Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science --94eb2c06c2403b4d0e052c5f6ff8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Shedding Light on the Dark= Genome - Methods, Tools & Case Studies

252nd ACS National Meeting= =C2=A0
Philadelphia, Aug 21-25, 2016
CINF Division

Dear Colleagues, we a= re organizing a symposium at the Fall ACS meeting in Philadelphia focusing = on computational, experimental and hybrid approaches=C2=A0to characterizing= the unstudied=C2=A0and understudied druggable genome.=C2=A0 In 2014 the NI= H initiated a program=C2=A0titled, =E2=80=9CIlluminating the Druggable Geno= me=E2=80=9D (IDG) with the goal of=C2=A0improving our understanding of the = properties and functions of proteins that are currently unannotated within = the four most commonly drug-targeted protein families - GPCRs, ion channels= , nuclear receptors and kinases. As part of this program a Knowledge Manage= ment Center (KMC) was formed, as a collaboration between six academic cente= r, who=E2=80=99s goal was to develop an integrative informatics platform to= =C2=A0collect data, develop data driven prioritization schemes, analytical = methods=C2=A0 and disseminate standardized/annotated information related to= the unannotated proteins in the four gene families of interest.

In thi= s symposium, members of the various components of the IDG program will pres= ent the results of ongoing work related to experimental methods,=C2=A0targe= t prioritization, data aggregation and platform development. In addition, w= e welcome contributions related to the identification of druggable targets,= approaches to quantify druggability=C2=A0and novel approaches to integrati= ng disparate data source with=C2=A0the goal of shedding light on the "= dark genome"

The deadline for abstract submissions is March 29, 20= 16. All abstracts=C2=A0should be submitted via MAPS at=C2=A0http://bit.ly/1mMqLHj. If you have= =C2=A0any questions feel free to contact =C2=A0Tudor or myself

Rajarshi= Guha
NCATS, NIH
guh= ar=mail.nih.gov

Tudor Oprea
Un= iversity of New Mexico
TOprea=salud.unm.edu

--
Rajarshi Guha | http://blog.rguha.net
N= IH Center for Advancing Translational Science
--94eb2c06c2403b4d0e052c5f6ff8-- From owner-chemistry@ccl.net Mon Feb 22 23:52:01 2016 From: "Soumya Lipsa Rath soumyalipsa**gmail.com" To: CCL Subject: CCL:G: Frequency Calculation error Message-Id: <-52031-160222225336-14289-f/1wLbKI6HNCQJSswNteEQ+*+server.ccl.net> X-Original-From: "Soumya Lipsa Rath" Date: Mon, 22 Feb 2016 22:53:34 -0500 Sent to CCL by: "Soumya Lipsa Rath" [soumyalipsa(_)gmail.com] Dear all, I am trying to do a frequency calculation from a geometry optimized structure using the following: %chk=hess.chk %nproc=6 %mem=96GB # MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight Guess=Read B * * K A * * * K L * * * K D * * * * K B 2 1 A B 3 2 A B 6 2 A B 4 3 A B 31 3 A B 5 4 A B 8 4 A B 7 6 A B 32 6 A ........................................................ However, I encountered the following lines during calculation after which the calculation stops. Solved reduced A of dimension 1114 with 153 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 12884901888. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 4657669128 In DefCFB: NBatch= 1 ICI=126 ICA=383 LFMax= 64 Large arrays: LIAPS= 50010923592 LIARS= 5158297620 words. Assuming memory error, I ran the same locally, where it stops again after the following lines Disk-based method using ON**2 memory for 79 occupieds at a time. Permanent disk used for amplitudes= 2904914439 words. Estimated scratch disk usage= 17599594491 words. Actual scratch disk usage= 16841782779 words. JobTyp=1 Pass 1: I= 48 to 126 NPSUse= 6 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Surprisingly if I use HF instead of MP2 in my gaussian input file, it runs and terminates normally. I wanted to know, how much different is the frequency calculation using MP2 and HF? If its very different could you please suggest how to run the MP2 based frequency calculation without encountering the above errors? Thanks, Soumya