Hi, I am running a script that uses mdrun of gromacs and does replica exchange (not using -replex). The reason is that I want to use different table files for different replicas. However, it seems that I cannot supply unique table names. For example, if I supply a table name different from table_Protein_SOL.xvg for protein solvent interactions, like rex0_table_Protein_SOL.xvg, I get an error - Fatal error: Library file in current dir nor not found table_Protein_SOL.xvgin default directories. (You can set the directories to search with the GMXLIB path variable) For more information and tips for troubleshooting, please check the GROMACS To oversome this limitation, I am using something like this:
[pseudocode] for r 1 to n: copy rex_r_Protein_SOL.xvg table_Protein_SOL.xvg mdrun -s .. -table table.xvg -table table_Protein_SOL.xvg ... Will mdrun be able to run with separate table parameters in this way? Pooja -- Quaerendo Invenietis-Seek and you shall discover.
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
