[gmx-developers] Velocity Verlet Algorithm

[Elena della Valle]

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



-- 
Elena della Valle
Ph.D. Student in Electronic Engineering

Department of Information Engineering, Electronics and Telecommunications
Sapienza, University of Rome
via Eudossiana, 18 00184 Rome