Comments (1)
The compute potential/atom function is already present in the latest version of the code. The following keywords are possible:
pair
-- calculate only pair part of potential
kspace
-- calculate only long range part of potential
eta [eta] [molidL] [molidR]
-- apply Gaussian width to the charges in molecules with number molidL and molidR.
Note that I cannot guarantee that these results are accurate (by comparison, the main CPM code has been used to produce results in the linked arXiv paper, which has just been accepted into JCP). So please have a plan for validating any results by other means (for example solving the Poisson equation on the charge density profile).
from lammps-user-conp2.
Related Issues (20)
- error while testing HOT 2
- Why the electrodes were stretched toward each other? HOT 2
- Script for reverse potential of electrodes HOT 2
- Does ffield is suitable for my system? HOT 2
- Could this CPM be coupled with ReaxFF? Use them together. HOT 2
- How can l calculate the potential of the system in the z-direction? HOT 2
- How can l calculate the potential of the system in the z-direction?
- Error in fix conp command while running the test code HOT 2
- installing the code HOT 1
- Fix did not correctly charge ghost atoms
- Is the Finite field method equilibrium electric field accurate? HOT 3
- LAMMPS_NS::GridComm" has no member "reverse_comm_kspace HOT 4
- How "etypes [Ntypes] [type1] [type2]" Recognize different types of atoms?
- Using CPM in EMD or NEMD HOT 1
- New feature: Update the A matrix at some interval/frequency HOT 4
- Segmentation Error HOT 3
- 报错USER-INTEL package does not support per-atom stress (../pair_lj_cut_coul_long_intel.cpp:78) noe
- Some confusion about "noslab zneutr" enables fix conp to run a "doubled cell" simulation HOT 1
- How to solve the potential distribution after updating the movable electrode using the cg method?
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