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: [email protected] Skype account: annam1972 Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm "If you think you are too small to make a difference, try sleeping with a mosquito" _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
