[gmx-users] AdResS feature in gromacs

Eduardo Diniz dududiniz94 at hotmail.com
Tue Jul 3 15:24:17 CEST 2018

Hello everyone,

I'm trying to run an simulation in gromacs with AdResS, where water is treated as fine grained in the region close to the protein and as coarse-grained in the farthest layers. I've already generated the tabulated potential for coarse-grained water with the VOTCA package and also the termodynamic force table with the same package. I generated the tpr file with no error and when I try to run mdrun the command complains about a missing file:

System I/O error:
Library file 'tablep.xvg' not found in current dir nor in the default
The following paths were searched:

I have no idea what is this tablep.xvg file. There is no problem in finding the thermodynamic force (tabletf.xvg) nor the coarse-grained tabulated potential (table.xvg). I tested it by removing this files, the command shows a similar message but instead complaining about the table.xvg/tabletf.xvg missing file. I appreciate if anyone could help me.

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