[gmx-developers] Velocity Verlet Algorithm

[Elena della Valle]

Ok, because I'm trying to use the v-rescale temperature coupling with 
the md-vv algorithm but it does segmentation fault, do you have a 
suggestion?

Best

Elena della Valle


On 11/09/2016 02:46 PM, Berk Hess wrote:
> Hi,
>
> 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).
>
> Cheers,
>
> Berk
>
> 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
>>
>>
>>
>