[gmx-users] electrostatic energy calculation

[jkrieger at mrc-lmb.cam.ac.uk]

That's interesting Alex. mdrun -rerun only works with two energygrps (I
put more then all g_energy terms come to zero) but you're saying normal
mdrun works with any number. I don't know if that's intentional or whether
the developers would like me to make a Redmine..

> Hi there,
>
> g_energy or gmx energy just lists the short-ranged non-bonded potential
> energies of those species which have been already indicated in *.mdp file
> by "energygrps", like energygrps   = A B C, then g_energy would offer you
> something like  Coul-SR: A-B , LJ-SR: B-C and so on.
>
> Cheers,
> Alex
>
> On Tue, Aug 2, 2016 at 11:26 AM, Maryam Kowsar <maryam.kowsar at gmail.com>
> wrote:
>
>> Dear all,
>>
>> I want to calculate the electrostatic energy (coulomb SR and LR) for a
>> set
>> of molecules during the whole simulation. I used g_energy -f ener.edr -o
>> (with or without -nmol option), but it only gives me 1 average output
>> for
>> the last step.I tried g_enemat -f -etot (-emat) but it stops needing a
>> group.dat file. Is there a way to calculate coulomb energy in all steps
>> preferably for a set of desired charged molecules?
>> Thanks.
>> --
>> 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.
>>
> --
> 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.
>