[gmx-developers] ensemble code and restraints

[Mark Abraham]

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