[gmx-users] Ensemble Averaging

[Justin A. Lemkul]

Arthur Roberts wrote:
> Hi, all,
> 
> I would like to do some ensemble averaging energy minimization with 
> distance restraints via "mdrun -multi 2 ..."
> 

It would be helpful to see the full command line.  Did you provide two input 
files, i.e. mdrun0.tpr and mdrun1.tpr?

> 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.
> 

You can dump out whatever the last frame is with trjconv.

-Justin

> Thank you in advance.
> 
> Much appreciated,
> Art
> 
> 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
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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