[gmx-developers] Verlet Algorithm
Elena della Valle
elena.dv46 at yahoo.it
Thu Oct 6 11:59:46 CEST 2016
The question is that on the gromacs manual I read that the verlet
algorithm for the velocity corresponds to , now in the gromacs code in
the verlet part I don't find the corresponds for the term [1/2*(∆t/m)*
F(t + ∆t)], is not implemented?
Sorry if I'm not so clear
Thanks
Elena della Valle
Il 06/10/2016 11:39, Berk Hess ha scritto:
> I don't understand our question.
> accel[ga] is a fixed acceleration per atom for non-equilibrium
> dynamics. This will be 0, unless you are doing non-equilibrium
> dynamics. You can ignore or remove this term, since you will not need it.
>
> Cheers,
>
> Berk
>
> On 2016-10-06 11:25, Elena della Valle wrote:
>>
>> Okey but in the update.c file line 300, in the following equation :
>> v[n][d] = mv1*(mv1*v[n][d] +
>> 0.5*(w_dt*mv2*f[n][d]))+0.5*accel[ga][d]*dt;
>> with the term "0.5*accel[ga][d]*dt" it corresponds to the term
>> "[1/2*(∆t/m)* F(t + ∆t)] " in the verlet algorithm ?
>> Thanks in advance for helping me
>> Best Regards
>> Elena della Valle
>>
>> Il 06/10/2016 09:30, Berk Hess ha scritto:
>>> Hi,
>>>
>>> I guess you mean ga = cACC[n].
>>> cACC[n] contains the acceleration group index for atom n. This is
>>> for non-equilibrium dynamics where groups of atom are accelerated.
>>> (apologies for the cryptic notation without documentation)
>>>
>>> Cheers,
>>>
>>> Berk
>>>
>>> On 2016-10-06 07:44, Elena Della valle wrote:
>>>> Hi, I have just a last question what gromacs means exactly with the
>>>> term: cACC[ga]?
>>>> Thanks in advance
>>>> Best Regards
>>>> Elena della Valle
>>>>
>>>>
>>>>
>>>>> Il giorno 04 ott 2016, alle ore 17:58, Berk Hess <hess at kth.se> ha
>>>>> scritto:
>>>>>
>>>>>> On 10/04/2016 05:36 PM, David van der Spoel wrote:
>>>>>>> On 04/10/16 17:00, Elena Della valle wrote:
>>>>>>> I used the gromacs 4.6.5
>>>>>>> Best regards
>>>>>>> Elena della Valle
>>>>>> Crudely put we do not support that version anymore, so if you
>>>>>> would like to have this considered for inclusion in gromacs you
>>>>>> would have to implement it in the master branch and upload it to
>>>>>> gerrit. Whether it is correct you should test your self using
>>>>>> some known cases and carefully constructed inputs.
>>>>> In addition, even when you are not interested in contributing the
>>>>> code, all developer work with the most recent versions, so it's
>>>>> easier for us to help you with the master version, especially for
>>>>> code that has changed a lot over the past years like the Velocity
>>>>> Verlet integrator. (And I think anyone should prefer the latest
>>>>> version for development, so one doesn't end up with functionality
>>>>> that only works in 5 year old code.)
>>>>>
>>>>> Cheers,
>>>>>
>>>>> Berk
>>>>>> Maybe you can also answer the question when a magnetic effect
>>>>>> would be important?
>>>>>>>
>>>>>>>>> Il giorno 04 ott 2016, alle ore 16:49, David van der Spoel
>>>>>>>>> <spoel at xray.bmc.uu.se> ha scritto:
>>>>>>>>>
>>>>>>>>> On 04/10/16 15:15, Elena della Valle wrote:
>>>>>>>>>
>>>>>>>>> Hi to all,
>>>>>>>>>
>>>>>>>>> I'm Elena della Valle, a Ph.D. student coming from la Sapienza
>>>>>>>>> University of Rome.
>>>>>>>>>
>>>>>>>>> I'm writing because I have some questions about some
>>>>>>>>> modifications that
>>>>>>>>> I have done to the update of velocities and positions in the
>>>>>>>>> verlet
>>>>>>>>> algorithm. My aim is to implement the magnetic field in
>>>>>>>>> gromacs by
>>>>>>>>> introducing the therm of the larmor frequency to the
>>>>>>>>> velocities and
>>>>>>>>> positions. By literature I read that this has been done by the
>>>>>>>>> update of
>>>>>>>>> the verlet velocities and positions with the frequency larmor
>>>>>>>>> therm.
>>>>>>>>> These are the equations in order to be more clear on what i
>>>>>>>>> wanted to do:
>>>>>>>>>
>>>>>>>>> I did this by modifying in the update.c file in gromacs the
>>>>>>>>> update_do_vv_vel and update_do_vv_pos ad follows:
>>>>>>>>>
>>>>>>>>> if ((ptype[n] != eptVSite) && (ptype[n] != eptShell) &&
>>>>>>>>> !nFreeze[gf][d])
>>>>>>>>> {
>>>>>>>>> v[n][0] = mv1*(mv1*v[n][0] +
>>>>>>>>> 0.5*(w_dt*mv2*f[n][0]))+0.5*accel[ga][0]*dt +
>>>>>>>>> w_dt*charge[n]*campoB*v[n][1]*mv1*mv1 +
>>>>>>>>> 0.25*dt*invmass[n]*charge[n]*campoB*((w_dt*mv2*mv1*f[n][1]) +
>>>>>>>>> accel[ga][1]*dt -2*w_dt*charge[n]*campoB*mv1*mv1*v[n][0]);
>>>>>>>>> v[n][1] = mv1*(mv1*v[n][1] +
>>>>>>>>> 0.5*(w_dt*mv2*f[n][1]))+0.5*accel[ga][1]*dt +
>>>>>>>>> w_dt*charge[n]*campoB*v[n][0]*mv1*mv1 -
>>>>>>>>> 0.25*dt*invmass[n]*charge[n]*campoB*((w_dt*mv2*mv1*f[n][0]) +
>>>>>>>>> accel[ga][0]*dt +2*w_dt*charge[n]*campoB*mv1*mv1*v[n][1]);
>>>>>>>>> v[n][2] = mv1*(mv1*v[n][2] +
>>>>>>>>> 0.5*(w_dt*mv2*f[n][2]))+0.5*accel[ga][2]*dt;
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> //printf("frame %lf \n", mv1);
>>>>>>>>> // printf("frame %d: %lf\t%lf%lf\n", n, v[n][0],
>>>>>>>>> v[n][1],
>>>>>>>>> v[n][2]);
>>>>>>>>> }
>>>>>>>>>
>>>>>>>>> in the do_update_vv_pos:
>>>>>>>>>
>>>>>>>>> if ((ptype[n] != eptVSite) && (ptype[n] != eptShell) &&
>>>>>>>>> !nFreeze[gf][d])
>>>>>>>>> {
>>>>>>>>> xprime[n][0] =
>>>>>>>>> mr1*(mr1*x[n][0]+mr2*dt*v[n][0]) +
>>>>>>>>> mr1*0.5*dt*(w_dt*mr2*f[n][0] +
>>>>>>>>> w_dt*charge[n]*campoB*v[n][1]*mr1);
>>>>>>>>> xprime[n][1] =
>>>>>>>>> mr1*(mr1*x[n][1]+mr2*dt*v[n][1]) +
>>>>>>>>> mr1*0.5*dt*(w_dt*mr2*f[n][1] -
>>>>>>>>> w_dt*charge[n]*campoB*v[n][0]*mr1);
>>>>>>>>> xprime[n][2] =
>>>>>>>>> mr1*(mr1*x[n][2]+mr2*dt*v[n][2]) +
>>>>>>>>> mr1*0.5*dt*(w_dt*mr2*f[n][2]);
>>>>>>>>> }
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> After that in the grompp file I modified the integrator in
>>>>>>>>> md-vv and I
>>>>>>>>> run the simulation and it seems to use the position and
>>>>>>>>> velocities
>>>>>>>>> modifications.
>>>>>>>>>
>>>>>>>>> I want know if you think that this way is correct, if I
>>>>>>>>> implemented in
>>>>>>>>> the right way
>>>>>>>>>
>>>>>>>>> And Also I would like to know if in the grompp file I have to
>>>>>>>>> modify
>>>>>>>>> other parameters (I use a beredensed coupling)
>>>>>>>>>
>>>>>>>>> Thanks in advance
>>>>>>>>> Sorry for bothering you
>>>>>>>>> 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
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>> Just a quick question: which version did you use? All
>>>>>>>> development should be in the master version and this looks like
>>>>>>>> uses something older.
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> David van der Spoel, Ph.D., Professor of Biology
>>>>>>>> Dept. of Cell & Molec. Biol., Uppsala University.
>>>>>>>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>>>>>>>> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
>>>>>>>> --
>>>>>>>> Gromacs Developers mailing list
>>>>>>>>
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>>>>>>
>>>>> --
>>>>> Gromacs Developers mailing list
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>>>
>>
>
--
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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