[gmx-users] AdResS feature in gromacs

Mark Abraham mark.j.abraham at gmail.com
Tue Jul 3 16:03:43 CEST 2018


Which version of GROMACS are you using? I do recall a bug related to this
input file, which did get fixed, but I don't recall whether we fixed it
before AdRessS was removed from GROMACS.


On Tue, Jul 3, 2018 at 2:24 PM Eduardo Diniz <dududiniz94 at hotmail.com>

> 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
> directories.
> 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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