[gmx-users] Parameterfile: Unknown left-hand...

[Erik Lindahl]

Mehmet Suezen wrote:

>Dear GRomacs users,
>
>What is the significance of following warning messages?
>
>Back Off! I just backed up mdout.mdp to #mdout.mdp#
>Warning 1 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand coulombtype in parameter file
>
>Warning 2 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand rcoulomb in parameter file
>
>Warning 3 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand vdwtype in parameter file
>
>Warning 4 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand rvdw in parameter file
>
>Warning 5 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand DispCorr in parameter file
>
>Warning 6 [file silica_ttam10ps.mdp, line unknown]:
>  Unknown left-hand anneal in parameter file
>
>What may cause this warnings? Would this has an affect on simulation?
>

Hi Mehmet,

This looks as if grompp doesn't recognize these options at all - just as 
if you had typed "sdfadsfas = 1" in the mdp file. If you've been hacking 
the interiors of the mdp format you might have made a mistake somewhere!

It will almost certainly affect the simulation results, although it 
might be limited to grompp using the default values for these 
parameters. Check the file mdout.mdp - grompp will write  the values for 
ALL options to that file (including default values for options you 
didn't include), so that might help you debugging.

Cheers,

Erik