[gmx-users] Re: Alternative TRP residue

[Justin A. Lemkul]

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


-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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