Re: [gmx-users] fattyn acid parameter in OPLSAA forcefield

2013-06-03 Thread Mark Abraham 
Please email just gmx-users, not the owner or request addresses :-)

On Sun, Jun 2, 2013 at 9:37 PM, fatemeh ramezani fr_...@yahoo.com wrote:



  Hi all

 I want to simulate protein-fatty acid-AU complexs by OPLSAA force field.
 But OPLSAA force field, hasn't any parameter for fatty acid. Can I use
 CHARMM fatty acid parameters in OPLSAA force field?


No. See http://www.gromacs.org/Documentation/How-tos/Parametrization


 Anyone has better suggestion?


Read widely on similar efforts. Be prepared for a lengthy parameterization
process if nobody has done this kind of system before.

Mark
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[gmx-users] fattyn acid parameter in OPLSAA forcefield

2013-06-02 Thread fatemeh ramezani 


 Hi all

I want to simulate protein-fatty acid-AU complexs by OPLSAA force field.  But 
OPLSAA force field, hasn't any parameter for fatty acid. Can I use CHARMM fatty 
acid parameters in OPLSAA force field? Anyone has better suggestion?




Fatemeh Ramezani
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