[gmx-users] Electron Density3

[Mark Abraham]

afsaneh maleki wrote:
> Hi ,
> 
> I want to obtain electron density for solvent in z direction for bilayer.
> 
> I used following options:
> 
>  ] g_density -f md.xtc -s md.tpr  -d z  -dens electron  -o 
> electrondens.xvg  -ei electrons.dat  -symm -n index.ndx
> 
> Atomtapes in md.gro are OH,HW1,HW2
> 
> And “electrons.dat”  file contains:
> 
>  3
> 
>   OW= 8
> 
>  HW1=1
> 
>  HW2=1
> 
>  
> 
> But I get error:
> 
> Fatal error:
> 
> Invalid line in datafile at line 1
> 
>  
> 
> What is my error?
> 
> Would you please elaborate on the details?

Unfortunately this GROMACS tool seems to date from the bad old days when 
it was common practice for computational tools to be sensitive to 
whitespace in input. The code requires " = " as the separator, not "=".

Mark