[gmx-users] Ensemble Averaging

Arthur Roberts aroberts99163 at yahoo.com
Sun Apr 25 01:31:01 CEST 2010

Hi, all,

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.

Much appreciated,

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 mailing list