|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM183884256 |
| 003 |
DE-627 |
| 005 |
20231223165529.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231223s2009 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.21132
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0613.xml
|
| 035 |
|
|
|a (DE-627)NLM183884256
|
| 035 |
|
|
|a (NLM)18942724
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Kavathekar, Ritwik
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a WebMTA
|b a web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach
|
| 264 |
|
1 |
|c 2009
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 24.06.2009
|
| 500 |
|
|
|a Date Revised 02.04.2009
|
| 500 |
|
|
|a published: Print
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a 2008 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a A web-interface for geometry optimization of large molecules using a linear scaling method, i.e., cardinality guided molecular tailoring approach (CG-MTA), is presented. CG-MTA is a cut-and-stitch, fragmentation-based method developed in our laboratory, for linear scaling of conventional ab initio techniques. This interface provides limited access to CG-MTA-enabled GAMESS. It can be used to obtain fragmentation schemes for a given spatially extended molecule depending on the maximum allowed fragment size and minimum cut radius values provided by the user. Currently, we support submission of single point or geometry optimization jobs at Hartree-Fock and density functional theory levels of theory for systems containing between 80 to 200 first row atoms and comprising up to 1000 basis functions. The graphical user interface is built using HTML and Python at the back end. The back end farms out the jobs on an in-house Linux-based cluster running on Pentium-4 Class or higher machines using an Home-based parallelization scheme (http://chem.unipune.ernet.in/ approximately tcg/mtaweb/)
|
| 650 |
|
4 |
|a Journal Article
|
| 700 |
1 |
|
|a Khire, Subodh
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Ganesh, V
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Rahalkar, Anuja P
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Gadre, Shridhar R
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 7 vom: 30. Mai, Seite 1167-73
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:30
|g year:2009
|g number:7
|g day:30
|g month:05
|g pages:1167-73
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.21132
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 30
|j 2009
|e 7
|b 30
|c 05
|h 1167-73
|