[gmx-users] Incorrectly added water molecule by genbox.

Dawid das addiw7 at googlemail.com
Thu Jul 3 09:17:06 CEST 2014


I have a following issue. Genbox seems to add a water molecule inside small
protein cavity and it does not belong there. Can I manually remove it from
*gro file? What with the numbering of residues in this situation? The
problem is that this water molecule can't be settled during minimization
and it spoils everything.


More information about the gromacs.org_gmx-users mailing list