[gmx-users] About Analsysi tool
jalemkul at vt.edu
Sat Apr 25 15:11:01 CEST 2015
On 4/24/15 11:57 PM, vidhya sankar wrote:
> Dear Justin Thank you for your previous reply, I am doing Dynamics for CNT-wraapped by Cyclic peptide . The Cyclic peptide i am stacking Beyond Hydrogen bond distance. AT end of Simulation, the Assembly become Collapsed
> Is there is Any tool To list out interaction energy and analyze the interaction energy (may be decomposing during simulation) between Cyclic peptides and Between Cyclic peptides Vs CNT
That is exactly what g_energy with energygrps is for.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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