[gmx-developers] ensemble code and restraints
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:
>> 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:
> 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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