[gmx-developers] multiplicity check on proper dihedral

[Tsjerk Wassenaar]

Hi Tim,

Besides hacking the code and try and remove the check, could you use a
RB definition for your dihedral?

Cheers,

Tsjerk

On Sun, Oct 19, 2008 at 11:10 PM, Tim Sirk <tsirk at vt.edu> wrote:
> Hello,
>
> I've been using 3.3.3, and after updating to 4.0 RC4 I found that grompp doesn't
> accept a proper dihedral with a multiplicity of zero. grompp returns this error:
>
> Value of 'multiplicity' in Proper Dih. is 0, which is smaller than the minimum
> of 1
>
> I understand that mult=0 probably isn't expected, but it is part of a forcefield
> (see below) that I've used with 3.3.3 and I'd like to continue using it. Might a
> warning be sufficient, instead of a fatal error? Any input on a workaround would
> be appreciated.
>
> ; CH1-CH1-CH2-CH2  =>  C22-C23-C24=C25
>    25   24    23    22     1  0.000       7.47     1
>    25   24    23    22     1  0.000       3.9      2
>    25   24    23    22     1  180.000     1.1      3
>    25   24    23    22     1  0.000      -2.8425   0
> ; CH1-CH1-CH2-CH2  =>  C24=C25-C26-C27
>    27   26    25    24     1  0.000       7.47     1
>    27   26    25    24     1  0.000       3.9      2
>    27   26    25    24     1  180.000     1.1      3
>    27   26    25    24     1  0.000      -2.8425   0
>
>
> Thanks.
>
> Tim Sirk
> 12C Randolph Hall
> Graduate Research Assistant
> Mechanical Engineering Dept
> Virginia Tech
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623