From owner-chemistry@ccl.net Sat Apr 21 01:50:01 2012 From: "Prashant Singh Rana psrana=-=gmail.com" To: CCL Subject: CCL: Paper needed : Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR Message-Id: <-46747-120421014650-30312-kSKO6enKpedwKe585aHRQA###server.ccl.net> X-Original-From: Prashant Singh Rana Content-Type: multipart/alternative; boundary=f46d04182544d2ea9504be29eddf Date: Sat, 21 Apr 2012 11:16:39 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Singh Rana [psrana-,-gmail.com] --f46d04182544d2ea9504be29eddf Content-Type: text/plain; charset=UTF-8 Dear Subscriber, I urgently need the paper "Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR". Please help . -- Thanks & Regards Prashant Singh Rana PhD Research Scholar Department of Information & Communication Technology ABV-Indian Institute of Information Technology & Management (IIITM), Gwalior, MP, India. Contact: +91-9098236997 +91-9313889932 Email : psrana::iiitm.ac.in psrana::gmail.com "Try to Fail, BUT Don't Fail to Try" --f46d04182544d2ea9504be29eddf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Subscriber,

I urgently need the paper "Evaluation of= Mutual Information and Genetic Programming for Feature Selection in QSAR".

Please help .

--
Thanks & Regards

Prashant Singh Rana
PhD Research Scholar
Department of Informatio= n & Communication Technology
ABV-Indian Institute of Information Tec= hnology & Management (IIITM), Gwalior, MP, India.

Contact:=C2=A0= +91-9098236997
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 +91-9313889932
Em= ail=C2=A0=C2=A0 :=C2=A0=C2=A0 psrana::iiitm.ac.in
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 = psrana::gmail.com

"Try to Fail, BUT Don't Fail to Try&qu= ot;
--f46d04182544d2ea9504be29eddf-- From owner-chemistry@ccl.net Sat Apr 21 07:34:00 2012 From: "Prashant Singh Rana psrana-x-gmail.com" To: CCL Subject: CCL: Please suggest some combinatorial problem in chemistry / Drug design / toxicity, like feature selection in QSAR Message-Id: <-46748-120421073249-13282-HZHMHsY6NHAH+/AI/td7DQ ~~ server.ccl.net> X-Original-From: Prashant Singh Rana Content-Type: multipart/alternative; boundary=0016e6d58a1a1f0b4604be2ec3b5 Date: Sat, 21 Apr 2012 17:02:38 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Singh Rana [psrana###gmail.com] --0016e6d58a1a1f0b4604be2ec3b5 Content-Type: text/plain; charset=UTF-8 Dear CCL subscriber, Can you please suggest some combinatorial problem in chemistry / Drug design / toxicity, like feature selection in QSAR -- Thanks & Regards Prashant Singh Rana PhD Research Scholar Department of Information & Communication Technology ABV-Indian Institute of Information Technology & Management (IIITM), Gwalior, MP, India. Contact: +91-9098236997 +91-9313889932 Email : psrana[#]iiitm.ac.in psrana[#]gmail.com Web : www.psrana.com "Try to Fail, BUT Don't Fail to Try" --0016e6d58a1a1f0b4604be2ec3b5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear CCL subscriber,

Can you please suggest some combinatorial probl= em in chemistry / Drug design / toxicity, like feature selection in QSAR
--
Thanks & Regards

Prashant Singh Rana PhD Research Scholar
Department of Information & Communication Techn= ology
ABV-Indian Institute of Information Technology & Management (I= IITM), Gwalior, MP, India.

Contact:=C2=A0 +91-9098236997
=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 +91-9313889932
Email=C2=A0=C2=A0 :=C2=A0=C2=A0 psrana[#]iiitm.ac.in
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 = psrana[#]gmail.com
Web=C2=A0 =C2=A0=C2=A0 :=C2=A0=C2=A0 www.psrana.com

"Try to Fail, BUT Don't Fail to Try"
--0016e6d58a1a1f0b4604be2ec3b5-- From owner-chemistry@ccl.net Sat Apr 21 20:27:00 2012 From: "zahra mirzayi aghamirzayi. _ .gmail.com" To: CCL Subject: CCL: optimization error Message-Id: <-46749-120421091512-13945-9brZLIYeOKrgQ240/U6YXQ _ server.ccl.net> X-Original-From: "zahra mirzayi" Date: Sat, 21 Apr 2012 09:15:10 -0400 Sent to CCL by: "zahra mirzayi" [aghamirzayi/./gmail.com] Dear all, i'm trying to optimize a complex of Cu. The input file is as below: # opt=(maxcycle=300,calcALL,steep,gdiis) b3lyp/6-31g(d,p) scrf=(solven t=water,read,pcm) scf=(maxcyc=2000,vshift=800) integral(grid=ultrafine ) ---------------------------------------------------------------------- Warning! Use of Opt=GDIIS is deprecated since it is seldom a good choice. 1/6=300,10=4,14=-1,18=20,19=2,26=3,38=1,40=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2203,71=2,72=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,7=2000,10=800,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=300,10=4,14=-1,18=20,19=2/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2205,71=2,72=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,7=2000,10=800,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/6=300,10=4,14=-1,18=20,19=2/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; But calculation always died in L701. Does eneryone know what is wrong? Thank you! the output is: Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=3. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5. 75 vectors produced by pass 0 Test12= 4.30D-14 1.28D-09 XBig12= 4.02D+02 7.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.30D-14 1.28D-09 XBig12= 1.02D+02 2.08D+00. 75 vectors produced by pass 2 Test12= 4.30D-14 1.28D-09 XBig12= 2.71D+00 4.44D-01. 75 vectors produced by pass 3 Test12= 4.30D-14 1.28D-09 XBig12= 3.25D-02 2.82D-02. 75 vectors produced by pass 4 Test12= 4.30D-14 1.28D-09 XBig12= 2.56D-04 3.48D-03. 75 vectors produced by pass 5 Test12= 4.30D-14 1.28D-09 XBig12= 1.99D-06 2.59D-04. 63 vectors produced by pass 6 Test12= 4.30D-14 1.28D-09 XBig12= 9.35D-09 1.30D-05. 26 vectors produced by pass 7 Test12= 4.30D-14 1.28D-09 XBig12= 4.34D-11 6.18D-07. 3 vectors produced by pass 8 Test12= 4.30D-14 1.28D-09 XBig12= 2.25D-13 4.13D-08. 1 vectors produced by pass 9 Test12= 4.30D-14 1.28D-09 XBig12= 1.40D-15 3.48D-09. Inverted reduced A of dimension 543 with in-core refinement. Isotropic polarizability for W= 0.000000 157.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GPN1st: Unable to complete. Error termination via Lnk1e in /share/apps/g09/l701.exe at Sat Apr 21 14:26:53 2012. Job cpu time: 0 days 19 hours 48 minutes 52.5 seconds. File lengths (MBytes): RWF= 633 Int= 0 D2E= 0 Chk= 14 Scr= 1