[gmx-developers] ensemble code and restraints

Mark Abraham Mark.Abraham at anu.edu.au
Mon Dec 8 12:54:18 CET 2008

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.


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