[gmx-users] rerun problem

neda mirsamadi nedamirsamadi at yahoo.com
Sat Feb 19 09:38:40 CET 2005

Dear gmx users

I have simulated a long trajectory before. But by
mistake I missed part of my energy file in the middle
of simulation. I need to recalculate energy for that
part. For that I need to run 

mdrun -rerun *.trr -s *.tpr

But I have few problems
1. I used 4 processors for simulation which I have no
longer access to that and I have to redo the job on
single processor and I also used -shuffle option. When
I use one of my old tpr files it naturally complain
that job is for 4 processor.

2. I want to do calculation exactly for missing part
and not for entire trajectory.

Please kindly advice what should be done and how I
should reconstruct *.mdp file.

Thanking in advance 

Do you Yahoo!? 
Yahoo! Mail - 250MB free storage. Do more. Manage less. 

More information about the gromacs.org_gmx-users mailing list