[gmx-developers] Velocity Verlet Algorithm

Elena della Valle elena.dv46 at yahoo.it
Wed Nov 9 10:08:21 CET 2016

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

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