[gmx-users] Re: problems running REMD on grids

Anna Marabotti anna.marabotti at isa.cnr.it
Fri Sep 18 14:26:14 CEST 2009

Dear gmx-users,
after a lot of trial (and errors) I finally got my REMD simulation. The
problem was solved essentially when we avoided indicating the extension of
the .tpr files: i.e.

mdrun -s REMD_.tpr -multi 16 -replex 1000 -deffnm REMD_  -np 16
did not work, whereas

mdrun -s REMD_ -multi 16 -replex 1000 -deffnm REMD_  -np 16
did work.

I'm posting it to leave a trace in the gmx-users archive; I'd suggest to
correct accordingly the example in the part "Execution steps" at

Thank you very much in any case for all your comments and regards

Anna Marabotti, Ph.D.
Laboratory of Bioinformatics and Computational Biology
Institute of Food Science, CNR
Via Roma, 64
83100 Avellino (Italy)
Phone: +39 0825 299651
Fax: +39 0825 781585
Email: anna.marabotti at isa.cnr.it
Skype account: annam1972
Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm
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