[gmx-users] modify the distance constraints force constant during the simulation

[Mitchell Stanton-Cook]

I believe so,

Could you not restart the simulation with grompp giving a modified .mdp 
file with the changed disres force constant?

grompp - f NEW_MDP_WITH_DIFF_FC.mdp -c 
structure_out_after_previous_fc.gro -p top.top -t 
trajectory_at_previous_fc.trr -e energy_at_previous_fc.edr

Cheers

Mitch
 

Andrea Bortolato wrote:
> Dear all,
>
> I would like to increase linearly the force constant of some distance constraints during my MD and then decrease it:
>
> 2 ps for 100 cycles with the force constant being raised by 50 kj mol^(-1) nm^(-2)
>
> 2 ps for 100 cycles with the force constant being reduced by 50 kj mol^(-1) nm^(-2)
>
> is there a way to do it with gromacs? I looked carefully in the manual and in the mailing list too, but I couldn't find an option to do this
>
> Thanks in advance,
> Andrea
>
>