Bug #2286
Coulomb energies and forces incorrect with coulomb-type = pme-user
Description
Under group cutoff-scheme, simulation temperature only accords with the ref_t in nh-chain-length=1 in nose-hoover thermostat.
Using nh-chain-length!=1 of nose-hoover or v-rescale thermostat, I can't get the simulation temperature according with ref_t and the simulation temperature is higher than ref_t.
My system uses the tutorial materials from Lysozyme in Water
Topol file, mdp file and system after EM are attached.
The amber99sb-ildn of nbfunc=1 and comb-rule=1 version is here
The command I used:gmx_mpi grompp -f nvt_group.mdp -c em.gro -p topol.top -o nvt_99sbildn_functype11_user.tpr
mpirun -np 20 gmx_mpi mdrun -quiet -ntomp 1 -nb cpu -notunepme -deffnm nvt_99sbildn_functype11_user
Thanks!
Yu
Associated revisions
History
#1 Updated by Gerrit Code Review Bot about 3 years ago
Gerrit received a related patchset '1' for Issue #2286.
Uploader: Berk Hess (hess@kth.se)
Change-Id: gromacs~release-2016~Idfef9896d484e254264150e718c5516a832a2ad4
Gerrit URL: https://gerrit.gromacs.org/7139
#2 Updated by Berk Hess about 3 years ago
- Subject changed from Group cutoff-scheme and simulation temperature to Coulomb energies and forces incorrect with coulomb-type = pme-user
- Status changed from New to Fix uploaded
- Priority changed from Normal to High
- Target version set to 2016.5
- Affected version changed from 2016.3 to 2016
This is not a temperature coupling issue, but a bug in the pme-user interaction implementation. I uploaded a fix for this.
Release 5.1 and before do not seem to be affected by this.
PS You should never change the combination rule of a force field. The warning in grompp is given for the case a user makes his/her own force field.
#3 Updated by Berk Hess about 3 years ago
- Status changed from Fix uploaded to Resolved
#4 Updated by Berk Hess about 3 years ago
Applied in changeset 368b44635d6b539a20bba6b54803849bce4fc1c6.
#5 Updated by Erik Lindahl about 3 years ago
- Status changed from Resolved to Closed
Add missing Ewald correction for pme-user
With coulomb-type = pme-user, the Ewald mesh energy was not subtracted
leading to (very) incorrect Coulomb energies and forces.
Fixes #2286
Change-Id: Idfef9896d484e254264150e718c5516a832a2ad4