[gmx-users] Error on Box Length when adding ions (gromacs 4.5.3/Charmm27/Tip3p)
xrules at live.com
Wed Nov 17 19:44:06 CET 2010
> The error would imply that the box you have set up is < 2.0 nm, given the
> cutoffs here. How did you define the box (editconf command)? What is your box
> size (last line of the .gro file or in the header of a .pdb)?
okey.. I got it under control. The problem was.
1. created a good box widths.. went upto 30nm with editconf and box vector
2. (Made a mistake while adding ions with genion): saved the file as pdb instead of gro!!
3. was trying grompp with the pdb file (So I have no idea what grommp found different in a file with/witout ions)
Thanks for hinting on the last line of gro. (still I think it is probably a bug or feature)
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