[gmx-users] Full implementation of CHARMM and AMBER in GROMACS?

Roland Schulz roland at utk.edu
Wed Apr 29 02:15:12 CEST 2009


in the 4.0.4 version CHARMM is supported with most CHARMM specific energy
terms (U-B, dihedrals,...). You can find more about it  at
The only missing thing in 4.0.4 is CMAP which is added to the latest
development/CVS version. As far as I know Amber is also fully supported. But
I have never used it.


On Tue, Apr 28, 2009 at 3:38 PM, DimitryASuplatov <genesup at gmail.com> wrote:

> Hello,
> I was jut curious,
> are there any plans to fully implement any other FF in gromacs.
> Particulary Im interested in CHARMM and AMBER. By full implementation
> of CHARMM I mean not simply taking the numbers from the CHARMM text
> file but calculating CHARMM-specific issues, like Urey-Bradley
> interactions, 1-4 LJ etc. And what is your opinion about CHARMM - is
> it any good vs OPLS (considering proteins)?
> Thanks a lot.
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