[gmx-users] GROMOS bond-stretching parameters

[Faezeh Pousaneh]

Thank you!


Best regards


On Tue, Nov 14, 2017 at 3:36 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 11/13/17 5:24 AM, Faezeh Pousaneh wrote:
>
>> Hi,
>> Unfortunately I do not find in Gromos literature what is the third number
>> in front of
>> bond stretching parameters, e.g 1200 below:
>> :
>>
>> ; ICB(H)[N]    CB[N] B0[N]
>> #define gb_5        0.1230  1.6600e+07
>> ; C  - O        1200
>>
>> someone please tell me,
>>
>
> It's an integer code from the original GROMOS parameter files. Note that
> it is on a comment line and thus serves no function in GROMACS.
>
> -Justin
>
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