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On 8/19/10 8:51 AM, Berk Hess wrote:
<blockquote cite="mid:COL113-W183FD963D89906997AF9118E9E0@phx.gbl"
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Hi,<br>
<br>
Yes, functiontype 1 and 4 are identical, except that the energy
gets added to different terms<br>
in the log and energy file.<br>
<br>
In Gromacs 4.0 (and before) to get a dihedral potential consisting
of a sum of cosines with<br>
different periodes you could do two things:<br>
1) list multiple proper dihedrals (type 1) in the [ dihedrals ]
section<br>
2) use RB dihedrals<br>
<br>
With 4.5 there is the new option<br>
3) list 1 dihedral type 9 in the [ dihedrals ] section and use
multiple entries<br>
type 9 in the [ dihedraltypes ] section<br>
<br>
When converted properly, all three will give the same results.<br>
<br>
The update I added to the manual is only available through git
currently,<br>
but there's not much more info than mailed here.<br>
<br>
</blockquote>
I've put an updated manual (-4.5-beta2) on the website:
<a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/Manual">http://www.gromacs.org/Documentation/Manual</a><br>
<br>
Rossen<br>
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