[gmx-users] Mailing list and multiplicity

[Justin A. Lemkul]

Peyman Yamin wrote:
> Dear GMXers,
> 
> Is there still any way to search the mailing list archive in the new
> hypnotizing web site?

http://oldwww.gromacs.org/swish-e/search/search2.php

Sorry to say I don't have an answer for your question below, but perhaps the 
link will help :)

-Justin

> Another question I would have first looked up in the mailing list, if
> I could, is if gromacs can account for torsions with a zero
> multiplicity. In the end it's just a constant in the formula and may
> sometimes need to be set to zero (say Kukol and Martinez-Seara). I'm
> trying to use Kukol Lipids but get a Fatal Error :-S
> Value of 'multiplicity' in Proper Dih. is 0, which is smaller than the
> minimum of 1
> 
> This seems to be caused by some lines in the lipid's .itp file of
> popc, which read something like this:
> 
> [ dihedrals ]
> ;  ai    aj    ak    al funct   phi0     cp     mult
> ..
> ..
>   22    23    24    25     1    90    -5.685     0
> ..
> ..
> 
> Thanks,
> Cheers,
> Peyman
> 
> 
> -- 
> Peyman Yamin
> Computational Structural Biology Group
> Institut fuer Strukturbiologie und Biophysik (ISB)
> ISB-3: Strukturbiochemie
> Forschungszentrum Juelich
> D-52425 Juelich
> Tel:    (49)-2461-61-4230
> Fax:    (49)-2461-61-2023
> 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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