Unverified Commit 3c19a496 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #2190 from akohlmey/more-fmtlib-uses 

Reduce use of local print buffers, simplify output handling with std::string and fmtlib
parents 79c0dda0 40b62e11

examples/README

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@@ -88,6 +88,7 @@ melt: rapid melt of 3d LJ system 
message:  client/server coupling of 2 codes

micelle:  self-assembly of small lipid-like molecules into 2d bilayers

min:      energy minimization of 2d LJ melt

mliap:    examples for using several bundled MLIAP potentials

mscg:     parameterize a multi-scale coarse-graining (MSCG) model

msst:     MSST shock dynamics

nb3b:     use of nonbonded 3-body harmonic pair style

lib/awpmd/ivutils/include/pairhash.h

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@@ -125,9 +125,6 @@ 
*/





/*r @file pairhash.h @brief   -   

*/ 



# include "refobj.h"

potentials/charmm22.cmap

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# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu  CITATION: TBA

# DATE: 2016-09-26 UNITS: real CONTRIBUTOR: Robert Latour, latourr@clemson.edu  CITATION: TBA

# Title: charmm22/charmm27 dihedral correction map



#  alanine map, type 1

potentials/charmm36.cmap

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# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu  CITATION: TBA

# DATE: 2016-09-26 UNITS:real CONTRIBUTOR: Robert Latour, latourr@clemson.edu  CITATION: TBA

# Title: charmm36 dihedral correction map



#  alanine map, type 1

src/MANYBODY/pair_eam.cpp

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@@ -669,6 +669,7 @@ void PairEAM::file2array() 


  // create a z2r array for each file against other files, only for I >= J

  // interpolate zri and zrj to a single grid and cutoff

  // final z2r includes unit conversion of 27.2 eV/Hartree and 0.529 Ang/Bohr



  double zri,zrj;

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