[gmx-users] All atom force field

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 10 19:31:08 CEST 2001

On Wed, 10 Oct 2001, Andrew Horsfield wrote:

>Gromacs has the ffgmx2 all atom force field. This has a reduced range of
>residues in its .rtp file compared with ffgmx. If I were to copy over the
>residues from ffgmx to ffgmx2 I would have to replace compound atoms (CH3
>etc) with separate ones. This creates the problem of assigning charges.
>How important is it to get the charge assignments to individual atoms in a
>residue correct (which I have to work out), as opposed to the net charge
>on the residue (which I can get from the ffgmx file)?
The ffgmx2 force field is not different from the ffgmx force field. The
hydrogen atoms carry charge nor lennard JOnes parameters. In fact the
whole force field was made only to be able to use distance restraints for
NMR refinement.

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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