[gmx-users] Replica exchange

Sai Pooja saipooja at gmail.com
Sat Nov 27 18:49:07 CET 2010


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
(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:

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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