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
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