[gmx-users] Replica exchange

Mark Abraham Mark.Abraham at anu.edu.au
Sun Nov 28 14:35:21 CET 2010

On 28/11/2010 4:49 AM, Sai Pooja wrote:
> 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 -
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:
> [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.

More information about the gromacs.org_gmx-users mailing list