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DocumentsDate added
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OPLSAA + NA recordshot!
- 12.09.2005
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We added DNA/RNA records to OPLS forcefield. Here you can download version with
RESP charges (from Amber). We tested this one more or less. Results you can
found at:
http://rnp-group.genebee.msu.su/3d/oplsa_ff.html. At that page you can find forcefield with another charges, but this one is not tested.
Recently we added 3` and 5` end residues. Scripts that fix pdb to make them compatible with pdb2gmx are here: fixpdb_dna and fixpdb_rna
This scripts also works with NA-protein complexes.
Uploaded 19:09 March 08, 2005 by Andrey Golovin and Nikita Polyakov (golovin at genebee.msu.su) - Hits: 2116
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OPLShot!
- 12.09.2005
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atom types are named opls_X, where X is the OPLS number.
Uploaded 10:26 February 12, 2004 by Anonymous (Not e-mail) - Hits: 2124
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lipid params for use with ffgmxhot!
- 12.09.2005
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These are the params from lipid.itp incorporated into the ffgmx*.itp files, as
the newer gromacs versions require it. Copy these modified files into the
.../gmx/share/top directory or in your current working dir.
Uploaded 10:02 January 14, 2003 by Bert de Groot (bgroot@gwdg.de) - Hits: 2525
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GROMOS96 modified to describe lipidshot!
- 12.09.2005
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The normal version of the GROMOS96 force field results in bad area/lipid and
volume/lipid for most lipid membranes. This version of the force field has been
extended with new LCH2 and LCH2 united atom types which reproduce the
experimental properties of both long hydrocarbons and membranes.
Uploaded 17:58 June 08, 2001 by Erik Lindahl (erik@theophys.kth.se) - Hits: 2475
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GROMOS 96 45a3hot!
- 12.09.2005
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This force field was created using GROMOS96 43a1 as base and the parameters
given by the article An improved GROMOS96 force field for aliphatic hydrocarbons
in the condensed phase. Journal of Computational Chemistry 22 (11), August
2001,1205-1218 by Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren. The
initial work was performed by christoph riplinger and was later corrected and
completed by myself and alessandra villa (villa at theochem.uni-frankfurt.de)
who kindly provided the original gromos format file of this force field.
Uploaded 17:17 July 19, 2004 by Jaime arce (arce at ibsm.cnrs-mrs.fr) - Hits: 2072
