[gmx-users] Potential for Frozen atoms

[Dr. Vitaly Chaban]

Hi Sukriti Gupta -

Your setup is great. The only scientific problem is that all those
divalent cations in the force fields are being parametrized, to a
larger or a smaller extent, with condensed systems in mind. That is,
if you use them in the liquid phase and for temperature-driven
dynamics, the performance is trustworthy. If without solvent, I would
better employ a bit of QM.

Also, I do not see much difference between using two Cu(++) ions at a
given distance and using two +2e charges at the same distance. Thus,
E=(4*q*q/r)*prefactor.


Dr. Vitaly V. Chaban


On Wed, Apr 16, 2014 at 6:07 AM, sukriti002 <sukriti002 at e.ntu.edu.sg> wrote:
> Hi,
>
> I wanted to find out site-site potential between two Copper(Cu+2) ions at a
> particular distance and fixed geometry. So I constructed a box containing 2
> Cu+2 and 2 sulfate ions very far away to make the system charge zero. Then i
> froze these atoms and did energy minimization step. But in result I get zero
> potential energy. Can anyone please let me know what went wrong? I can i
> find out this potential at a particular ion-ion distance?
>
> Thanks and Regards
> Sukriti Gupta
>
> --
> View this message in context: http://gromacs.5086.x6.nabble.com/Potential-for-Frozen-atoms-tp5015870.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.