Re: [gmx-users] GROMOS bond-stretching parameters

[Faezeh Pousaneh]

Thank you!


Best regards


On Tue, Nov 14, 2017 at 3:36 AM, Justin Lemkul  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_50.1230  1.6600e+07
>> ; C  - O1200
>>
>> 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
>
> --
> ==
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
>
> 303 Engel Hall
> 340 West Campus Dr.
> Blacksburg, VA 24061
>
> jalem...@vt.edu | (540) 231-3129
> http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
>
> ==
>
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Re: [gmx-users] GROMOS bond-stretching parameters

[Justin Lemkul]

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_50.1230  1.6600e+07
; C  - O1200

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

--
==

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==

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