Thanks for the quick answer, John.
Can you give me example with the set default PBradii ?
What will be the result if I type "set default PBradii bondi" in leap ?
Will this give the same output Born radii as ambpdb -r command does?
Thank you very much.
Harianto.
John Mongan wrote:
> ambpdb -r outputs Born radii
>
> egb.f uses the radii set in the prmtop file, which may or may not be
> Born radii depending on what you did with set default PBradii in leap.
>
> John
>
> On Tue, 3 May 2005, Harianto Tjong wrote:
>
>> Dear Amber users,
>> I have a quick question about Generalized Born.
>> Does anyone know whether the input parameters rborn(i) in egb.f
>> routine ( if igb=2 ) adopting the same value of radii assigned by
>> ambpdb -pqr command for a coordinate file ?
>> I appreciate your answer.
>>
>> Best wishes,
>> Harianto.
>>
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Received on Tue May 03 2005 - 20:53:01 PDT
