[gmx-users] meaning of the parameters in gbsa.itp

[Coco Mo]

Thanks Justin for the quick hint!
So, only the last two columns are needed. Sorry for the stupid question,
where can I obtain reliable values for the atomic van der waals radii? Is
it I have to calculate from the original force field parameters, in my
case, the opls?

Corina


On Fri, Oct 25, 2013 at 12:04 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/24/13 12:02 PM, Corina Mo wrote:
>
>> Dear Gromacs users,
>>
>> I am interested to do implicit solvent MD but I find that some atoms
>> (atomtype opls_961-965) in my system does not have parameters in the file
>> gbsa.itp.
>>
>> Does anyone know the meaning of these columns in the file and the proper
>> way
>> to derive these values?
>> ; atype    sar    st    pi       gbr      hct
>>
>>
> Manual section 5.3.5 has a complete explanation and relevant literature
> references.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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