[gmx-users] Ensemble Averaging
aroberts99163 at yahoo.com
Sun Apr 25 01:31:01 CEST 2010
I would like to do some ensemble averaging energy minimization with
distance restraints via "mdrun -multi 2 ..."
With this command, two separate trajectory files are produced
mdrun0.trr and mdrun1.trr
However, only one coordinate file is produced mdrun.gro or mdrun.pdb.
I would like two coordinate files to represent the last frame of
mdrun0.trr and mdrun1.trr.
Thank you in advance.
Dr. Arthur Roberts, Ph.D.
University of California, San Diego
Skaggs School of Pharmacy and Pharmaceutical Sciences
9500 Gilman Drive #0703
La Jolla, CA 92093-0703
More information about the gromacs.org_gmx-users