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.
Mark
(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.
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