[gmx-users] -rerun with energygrps
Alex
nedomacho at gmail.com
Mon Apr 9 22:53:48 CEST 2018
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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