[gmx-users] about md simulation

[Mark Abraham]

amri ta wrote:
> Dear colleagues,
>  
> I am simulating a phosphorylated protein embedded in waterbox. 
> When I try running mdrun, I get a LINCS warning.
>  
> Does this mean that I have go back to the CG-EM step and use the double
> precision libs?

These should help.

http://wiki.gromacs.org/index.php/Errors#LINCS_warnings
http://wiki.gromacs.org/index.php/blowing_up
http://wiki.gromacs.org/index.php/Steps_to_Perform_a_Simulation

Mark