[gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF

[Ricardo O. S. Soares]

Oh, I see.
I did inserted only the provided values from CHARMM ff prm file. Now I'll do some testing...
Thanks Peter,

---
 Ricardo O. S. Soares , PhD Student.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo,  Brazil.
Phone: +55 16 36024840. 

Curriculum Lattes:http://lattes.cnpq.br/0777038258459931
ross_usp at yahoo.com.br,rsoares at fcfrp.usp.br
 




>________________________________
> De: Peter C. Lai <pcl at uab.edu>
>Para: Discussion list for GROMACS users <gmx-users at gromacs.org>; gmx gromacs <gmx-users at gromacs.org> 
>Enviadas: Sexta-feira, 27 de Abril de 2012 18:39
>Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in	CHARMM36c FF
> 
>
>btw you only need explicit 1-4 for charmm when the 1,4 from the original charmm prm is actually different/specified (i.e. non-conjugated carbons) 
>-- 
>Sent from my Android phone with K-9 Mail. Please excuse my brevity.
>
>
>"Ricardo O. S. Soares" <ross_usp at yahoo.com.br> wrote:
>Hi Mark,
>>
>>
>>yeah, I'll try it. 
>>
>>
>>
>>Thanks for your reply,
>>
>>
>>Ricardo.
>>
>>
>>
>>
>>
>>>________________________________
>>> De: Mark Abraham <Mark.Abraham at anu.edu.au>
>>>Para: Discussion list for GROMACS users <gmx-users at gromacs.org> 
>>>Enviadas:  Sexta-feira, 27 de Abril de 2012 10:43
>>>Assunto: Re: [gmx-users] gen_pairs to calculate absent 1-4 interactions in CHARMM36c FF
>>> 
>>>
>>>On 27/04/2012 5:21 AM, Ricardo O. S. Soares wrote: 
>>>Dear users,
>>>>
>>>>
>>>>In GROMACS, does CHARMM36 ff, calculate eventual 1-4 interactions that are absent from the [pairtypes] section of the ffnonbonded.itp file?
>>>>I ask this because I'm converting cholesterol parameters from CHARMM36c to gmx format, and several 1-4 values are absent in the last two columns of the prm file.
>>>>Does setting gen_pairs to "yes" in the [defaults] section in the forcefield.itp work?
>>>>
>>>>
>>>Probably. What documentation exists is probably in the walk-through
    example of manual 5.7.1. You can probably construct yourself a
    trivial test case if you wish to verify how things work.
>>>
>>>Mark
>>>
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