[gmx-users] Re: Alternative TRP residue

[abelius]

But How can I determine this constant? (I guess using the one of normal 
TRP would make no sense)
Thanks,
Abel



Justin A. Lemkul wrote:
>
>
> abelius wrote:
>> Thank you for your reply,
>>
>> I was just struggling to get the ffxxxbon.rtp syntax right since I 
>> only have atom distances to create the bonds.
>> So can anyone tell me what the correct syntax is for these defines in 
>> the ffxxxbon.rtp file?
>>
>> #define <name> <distance in nm?> <?>
>>
>
> ? = force constant
>
>> Furthermore where and how can I add the angle information?
>>
>
> Angles are defined similarly
>
> #define <name> <equilibrium angle> <force constant>
>
> -Justin
>
>> Thanks,
>> Abel
>>
>>
>> Gerrit Groenhof wrote:
>>> You can use #define's
>>>
>>> Like
>>> [ bonds ]
>>> C1 C2 e_c1c2
>>>
>>> Then in the ffxxxbon.rtp
>>>  you define these things explicitly
>>>
>>> #define e_c1c2 0.15 123445
>>>
>>> Gerrit
>
>