[gmx-users] LIE method
jalemkul at vt.edu
Sun Jan 12 17:52:34 CET 2014
On 1/12/14, 11:47 AM, Mahboobeh Eslami wrote:
> dear justin
> I sincerely thank you for your answer my questions
> I saw the following description for tpbconv command in the gromacs manual:
> "by setting the charges of a specified group to zero. This is useful when doing
> free energy estimates using the LIE (Linear Interaction Energy) method".
> I do not know how to use this command.I think that this command is used only for
> charged ligand. is this correct?
No idea. Perhaps one can attempt to circumvent the PME problem by setting some
charges to zero, but it's not what is commonly done.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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