[gmx-developers] ensemble code and restraints

[Erik Lindahl]

Hi,

Please contact Pär Bjelkmar (bjelkmar at cbr.su.se) if you need a charmm  
port; starting with gromacs 4.0.2 (or something like that, but it's in  
the release branch) there is code in  pdb2gmx and grompp to correctly  
work with the multiple torsions terms used in Charmm.

The force field files will be added to CVS shortly too, but we'd love  
to have a "complete" version including CMAP before pushing it out into  
the world to avoid confusion  (that's also the only reason why we'd  
like Pär to have a list of people using the preliminary version)

Cheers,

Erik


On Dec 8, 2008, at 3:54 AM, Mark Abraham wrote:

> Daniel Larsson wrote:
>> On Dec 7, 2008, at 11:15 , Robert Fenwick wrote:
>>> Hi,
>>>
>>> I have two questions.
>>>
>>> Firstly are the AMBER (99SB) and CHARMM (CMAP) force fields full
>>> integrated in GROMACS 4.0?
>> If you are interested to use the Amber force field with Gromacs,  
>> this page is a most valuable resource:
>> http://chemistry.csulb.edu/ffamber/
>> It is a port of the force field which originally was made for the  
>> Folding at Home-project.
>> When it comes to the Charmm force field, I'm not aware of any good  
>> port.
>
> Well there is a CHARMM port or two (I wrote a partial one; it's in  
> the contributions section of the GROMACS webpage) but invoking it is  
> trickier than with other forcefields because of quirks in CHARMM and  
> limitations of grompp.
>
> Mark
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