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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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