Coulomb energies and forces incorrect with coulomb-type = pme-user - Redmine #2286
Archive from user: Yu Du
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_groumdp -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
(from redmine: issue id 2286, created on 2017-11-02 by gmxdefault, closed on 2017-12-11)
- Changesets:
- Revision 368b4463 by Berk Hess on 2017-11-02T08:42:39Z:
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
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