PMID- 31837690
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20191217
LR  - 20200108
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 151
IP  - 22
DP  - 2019 Dec 14
TI  - Analysis of local density potentials.
PG  - 224106
LID - 10.1063/1.5128665 [doi]
AB  - Low resolution coarse-grained (CG) models are widely adopted for investigating 
      phenomena that cannot be effectively simulated with all-atom (AA) models. Since 
      the development of the many-body dissipative particle dynamics method, CG models 
      have increasingly supplemented conventional pair potentials with one-body 
      potentials of the local density (LD) around each site. These LD potentials appear 
      to significantly extend the transferability of CG models, while also enabling 
      more accurate descriptions of thermodynamic properties, interfacial phenomena, 
      and many-body correlations. In this work, we systematically examine the 
      properties of LD potentials. We first derive and numerically demonstrate a 
      nontrivial transformation of pair and LD potentials that leaves the total forces 
      and equilibrium distribution invariant. Consequently, the pair and LD potentials 
      determined via bottom-up methods are not unique. We then investigate the 
      sensitivity of CG models for glycerol to the weighting function employed for 
      defining the local density. We employ the multiscale coarse-graining (MS-CG) 
      method to simultaneously parameterize both pair and LD potentials. When employing 
      a short-ranged Lucy function that defines the local density from the first 
      solvation shell, the MS-CG model accurately reproduces the pair structure, 
      pressure-density equation of state, and liquid-vapor interfacial profile of the 
      AA model. The accuracy of the model generally decreases as the range of the Lucy 
      function increases further. The MS-CG model provides similar accuracy when a 
      smoothed Heaviside function is employed to define the local density from the 
      first solvation shell. However, the model performs less well when this function 
      acts on either longer or shorter length scales.
FAU - DeLyser, Michael R
AU  - DeLyser MR
AUID- ORCID: 0000000249139869
AD  - Department of Chemistry, Penn State University, University Park, Pennsylvania 
      16802, USA.
FAU - Noid, W G
AU  - Noid WG
AUID- ORCID: 0000000196758489
AD  - Department of Chemistry, Penn State University, University Park, Pennsylvania 
      16802, USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2019/12/16 06:00
MHDA- 2019/12/16 06:01
CRDT- 2019/12/16 06:00
PHST- 2019/12/16 06:00 [entrez]
PHST- 2019/12/16 06:00 [pubmed]
PHST- 2019/12/16 06:01 [medline]
AID - 10.1063/1.5128665 [doi]
PST - ppublish
SO  - J Chem Phys. 2019 Dec 14;151(22):224106. doi: 10.1063/1.5128665.