[gmx-users] New GROMOS FF

[Maik Goette]

That's exactly the point...My fear is, that especially the parameters 
for DNA are not included in the 53, 54 series...That's quite bad for DNA 
simulations...;)
So I asked for the 45A4, where DNA parameters are included. But 
obviously this FF has not been transported to GROMACS, yet...and thats 
really no problem...I don't need it, I just would like to test it.

Andrey, I have the following review, but I don't know, if it is, what 
you need: cheatham et al._2001_biopolymers
BTW I am now testing your OPLS with FEP, but at the moment I can't 
really say anything about the results (cause I have none)...but maybe in 
a few weeks...

Regards


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
         mgoette2[at]gwdg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/


Andrey V. Golovin wrote:
> Hi all !
> 
> I'm blind like Maik :) please give us the _direct_ link :)
> By the way Maik do you know simulations there people managed DNA
> transformation from B to A form?
> I'm still checking my parameters.
> 
> 
> Maik Goette> Maybe I am blind...but I can't find it...
> Maik Goette> It's a really new one...:)
> 
> Maik Goette> Maik Goette, Dipl. Biol.
> Maik Goette> Max Planck Institute for Biophysical Chemistry
> Maik Goette> Theoretical & computational biophysics department
> Maik Goette> Am Fassberg 11
> Maik Goette> 37077 Goettingen
> Maik Goette> Germany
> Maik Goette> Tel.  : ++49 551 201 2310
> Maik Goette> Fax   : ++49 551 201 2302
> Maik Goette> Email : mgoette[at]mpi-bpc.mpg.de
> Maik Goette>          mgoette2[at]gwdg.de
> Maik Goette> WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/
> 
> 
> Maik Goette> Anton Feenstra wrote:
> 
>>>Maik Goette wrote:
>>>
>>>
>>>>Hi
>>>>
>>>>Is anyone able to tell me, when the new 45A4 FF (soares et. al. 2005)
>>>>will be available for GROMACS?
>>>
>>>
>>>IIRC, it is available for download on the contributions section.
>>>
> 
> Maik Goette> _______________________________________________
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> 
> 
> --
> Best regards,
> 
> ----------------------------------------------------------------- 
> Andrey V. Golovin 
> Ph.D,Professor assistant    tel: (095) 939-5305  
> Bioengineering and 
> Bioinformatics Department              
> Moscow State University     fax: (095) 939-3181 
> 119899 Moscow            E-mail: golovin at genebee.msu.su 
> Russia                      web: http://rnp-group.genebee.msu.su 
> -----------------------------------------------------------------
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