[gmx-users] gromos 45a3 ff

[Justin Lemkul]

On 11/6/12 1:21 PM, Ali Alizadeh wrote:
> Dear Justin
>
> Thank you for your reply
>
> On 11/6/12 12:12 PM, Ali Alizadeh wrote:
>> Dear All users
>>
>> 1- Do these parameters strongly impact on my final results?
>>
>> rlist
>> rcoulomb
>> rvdw
>>
>
>          > Yes, potentially very strongly.
>
>> 2- Are these parameters independent from type of system and only
>> dependent to type of the force fields?
>>
>
>         >    Yes.
>
>> 3- I want to use gromos 45a3 ff but i do not know these parameters,
>>
>
>          >     Have you read the article in which 45A3 was derived?  It
> spells out precisely
>            >  what you need to do.
>
> Yes, i studied and i understand,
>
> So as you said,  I do not need to change rcoulomb and rvdw, is it true?
>

Change from what?  You should use the settings described in the paper unless 
there is newer evidence that the force field is equivalently (or more) effective 
using some different settings.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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