[gmx-users] Electron Density

[David van der Spoel]

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?

remove = sign
> 
> 
> Best wishes,
> 
>  Afsaneh Maleki
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se