On 8/19/10 8:51 AM, Berk Hess wrote:
Hi,
Yes, functiontype 1 and 4 are identical, except that the energy gets
added to different terms
in the log and energy file.
In Gromacs 4.0 (and before) to get a dihedral potential consisting of
a sum of cosines with
different periodes you could do two things:
1) list multiple proper dihedrals (type 1) in the [ dihedrals ] section
2) use RB dihedrals
With 4.5 there is the new option
3) list 1 dihedral type 9 in the [ dihedrals ] section and use
multiple entries
type 9 in the [ dihedraltypes ] section
When converted properly, all three will give the same results.
The update I added to the manual is only available through git currently,
but there's not much more info than mailed here.
I've put an updated manual (-4.5-beta2) on the website:
http://www.gromacs.org/Documentation/Manual
Rossen
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