[gmx-users] gromacs bond energy calculate
jalemkul at vt.edu
Thu May 25 20:56:51 CEST 2017
On 5/25/17 3:57 AM, 王珍 wrote:
> Hi all,
> Recently i want to cauculate the bond energy and angle energy for my RNA system, and the RNA was simulated by gromacs about 100 ns, could I use the command of gromacs to calculate the bond energy and angle energy for the RNA residues in my all-atom molecular dynamics simulation? Thank you very much!
Use convert-tpr to create a subset .tpr file that contains only RNA, and use
trjconv to create a trajectory that contains only RNA. Then supply those files
to mdrun -rerun to recalculate the energies.
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
More information about the gromacs.org_gmx-users