[gmx-users] Replica exchange
Mark.Abraham at anu.edu.au
Sun Nov 28 14:35:21 CET 2010
On 28/11/2010 4:49 AM, Sai Pooja wrote:
> 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 -
Yeah, the multi-simulation internal filename-suffixing mechanism doesn't
apply to table files like it does to various of the other files. I think
such suffixing would be a feature that should be incorporated, and so I
encourage you to file a feature request in the Bugzilla system. Perhaps
there are other file types in this category.
> Fatal error:
> Library file in current dir nor not found table_Protein_SOL.xvgin
> default directories.
If you update GROMACS, this garbled error message is fixed.
> (You can set the directories to search with the GMXLIB path variable)
> For more information and tips for troubleshooting, please check the
> To oversome this limitation, I am using something like this:
> 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?
> Quaerendo Invenietis-Seek and you shall discover.
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