[gmx-users] Electron Density3
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? thanks in advance very much, Afsaneh -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] Electron Density3
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 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
