[gmx-developers] b0=sqrt(rA) or b0=rA

[hess at sbc.su.se]

Now I looked more carefully at the code I see it is wrong for both.
G96 bonds use the equilibrium distance and square it later.

Berk

> Does it mean it is correct for F_G96BONDS but wrong for F_BONDS?
>
> Roland
>
> On Wed, Sep 16, 2009 at 1:32 AM, <hess at sbc.su.se> wrote:
>
>> The (ridiculous) G96 bond type is harmonic in
>> and stores the equilibrium distance squared.
>>
>> Berk
>>
>> > Hi,
>> >
>> > why is the sqrt in line 215 of gmxcheck.c:
>> >       b0 = sqrt(idef->iparams[type].harmonic.rA);
>> >
>> > Is this a bug or something I don't understand?
>> >
>> > Roland
>> >
>> > --
>> > ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
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>
>
>
> --
> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
> 865-241-1537, ORNL PO BOX 2008 MS6309
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