[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber
rossen.apostolov at cbr.su.se
Thu Aug 19 11:22:53 CEST 2010
On 8/19/10 8:51 AM, Berk Hess wrote:
> 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:
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