On 7/23/13 5:40 AM, niaz poorgholami wrote:
Dear gmx-users
I would like to calculate the PMF in a system composed of
nanotube+surfactants. for doing this I use the final configuration of
previous surfactant adsorption simulation onto carbon nanotube. the problem
is I want to remove some of non-adsorbed surfactant molecules. Would you
please help me how I can do that? any help would be highly appreciated.
Delete them from the .gro file with a text editor, adjust the number of atoms in
the .gro file (second line), adjust the topology accordingly, and probably
re-equilibrate for at least a short period of time.
-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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