[gmx-developers] Velocity Verlet Algorithm

Berk Hess hess at kth.se
Wed Nov 9 14:46:41 CET 2016


There is nothing special with the VV integrator for any parameters. The 
only thing is that it calculates the kinetic energy from the full step 
instead of the half step kinetic energy (and it does an extra constraint 
call for the velocities).



On 09/11/16 10:05 , Elena della Valle wrote:
> Dear All,
> I'm writing to ask you about velocity verlet integrator.
> I need to use md-vv because I modified in the file "update.c" the 
> do_update_vv_vel and do_update_vv_pos in order to introduce the larmor 
> frequency therm for simulating a magnetic field. I'm doing simulation 
> with a ion in vacuum and a box with water molecules and one CL ion. I 
> hope that I am clear.
> When I need to use as integrator the "md-vv", in the .mdp file there 
> are boundary conditions that I have to take into account? If I'm doing 
> pme silmulations I need to change some parameters?
> Thanks in advance
> Any suggestions will be really appreciated
> Best Regards
> Elena della Valle

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