[gmx-users] lincs problems
mark.abraham at anu.edu.au
Wed Dec 5 01:22:02 CET 2007
> Dear all,
> I am trying to simulate a ligand at the cavity of CB receptor with the
> dmso environment. Even if I used very large number of steps for the
> geometry optimization before simulation, I have some LINCS problem for the
> solvent, I changed the solvent from dmso to water, but it didn't help the
http://wiki.gromacs.org/index.php/Errors#LINCS_warnings tells you a bit
about this situation. There's some useful advice on alternatives for
system preparation here
particular, you may wish to see if you can do EM and simulate in vacuo.
Also starting your first MD run with position restraints is normally a
> The input and output files are in below.
They look OK to me.
More information about the gromacs.org_gmx-users