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

[Anna Marabotti]

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
http://oldwiki.gromacs.org/index.php/REMD

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

____________________________________________________
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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