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

[Justin Lemkul]

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.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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