[gmx-users] -rerun with energygrps

[Mark Abraham]

Hi,

What version is this? What does gmx compare report amwhen comparing the two
tpr files?

Mark

On Mon, Apr 9, 2018, 22:54 Alex <nedomacho at gmail.com> wrote:

> Hi all,
>
> Something funny is happening. I have a very simple system: an ion in bulk
> TIP4P water running under OPLS-AA. mdp excerpt below:
>
> nstlist             =  20
> pbc                 = xyz
> periodic_molecules  = yes
> ns_type             =  grid
> rlist               =  1.0
> coulombtype         =  pme
> fourierspacing      =  0.135
> rcoulomb            =  1.0
> rvdw                =  1.0
> vdwtype             =  cut-off
> cutoff-scheme   = Verlet
>
> In order to determine ion-solvent interaction energy, i have a rerun mdp
> that is identical to the one used for the actual simulation, but with
>
> energygrps = K SOL
>
> added. When applying gmx energy to the rerun edr, the only K-SOL options
> are:
>
> 41  Coul-SR:K-SOL
> 42  LJ-SR:K-SOL
>
> Nothing long-range. This has never been the case before and PME
> contribution was always there.
>
> Any suggestions?
>
> Thank you,
>
> Alex
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