[gmx-users] buckingham potentials

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> sreelakshmi ramesh wrote:
>> I am using gromos force field fotr my work and This force field's 
>> files come filled
>>  with LJ  functions and now if i want to work with buckingham 
>> potential i changed in default section of force field ffG34a21.itp 
>> file but it gives me the follwing errors
>>
>>
>> ERROR 77 [file ffgmxnb.itp, line 144]:
>>   Trying to add LJ (SR) while the default nonbond type is Buck.ham (SR)
>>

I should also add that if you think you're using Gromos96 (although from 
"ffG34a21.itp" it's not at all clear to me that you're using any legitimate form 
of it - 43A1? 43A2? something else?), you're not.  The "ffgmx" force field is a 
modified form of Gromos87 that is antiquated and should not be used for new 
simulations, as described in detail in the manual.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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