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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24708
|2 doi
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|a pubmed24n0896.xml
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|a (DE-627)NLM26905720X
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|a (NLM)28211110
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Lesch, Volker
|e verfasserin
|4 aut
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| 245 |
1 |
0 |
|a ForConX
|b A forcefield conversion tool based on XML
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| 264 |
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1 |
|c 2017
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| 336 |
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 26.11.2018
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|a Date Revised 26.11.2018
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a The force field conversion from one MD program to another one is exhausting and error-prone. Although single conversion tools from one MD program to another exist not every combination and both directions of conversion are available for the favorite MD programs Amber, Charmm, Dl-Poly, Gromacs, and Lammps. We present here a general tool for the force field conversion on the basis of an XML document. The force field is converted to and from this XML structure facilitating the implementation of new MD programs for the conversion. Furthermore, the XML structure is human readable and can be manipulated before continuing the conversion. We report, as testcases, the conversions of topologies for acetonitrile, dimethylformamide, and 1-ethyl-3-methylimidazolium trifluoromethanesulfonate comprising also Urey-Bradley and Ryckaert-Bellemans potentials. © 2017 Wiley Periodicals, Inc
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|a News
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|a Research Support, Non-U.S. Gov't
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|a MD
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| 650 |
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|a XML
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| 650 |
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|a force field
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| 650 |
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|a force field conversion
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| 700 |
1 |
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|a Diddens, Diddo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bernardes, Carlos E S
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Golub, Benjamin
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dequidt, Alain
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zeindlhofer, Veronika
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sega, Marcello
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Schröder, Christian
|e verfasserin
|4 aut
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| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 9 vom: 05. Apr., Seite 629-638
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:9
|g day:05
|g month:04
|g pages:629-638
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24708
|3 Volltext
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