Simpatico  v1.10
WcaPair.h
1 #ifndef SIMP_WCA_PAIR_H
2 #define SIMP_WCA_PAIR_H
3 
4 /*
5 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
6 *
7 * Copyright 2010 - 2017, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 #include <simp/interaction/pair/LJPair.h>
12 
13 #include <iostream>
14 
15 namespace Simp
16 {
17 
18  using namespace Util;
19 
33  class WcaPair : public LJPair
34  {
35 
36  public:
37 
45  void readParameters(std::istream &in);
46 
55  void set(std::string name, int i, int j, double value);
56 
57  };
58 
59 }
60 #endif
Classes used by all simpatico molecular simulations.
void readParameters(std::istream &in)
Read epsilon and sigma, initialize other variables.
Definition: WcaPair.cpp:21
Utility classes for scientific computation.
Definition: accumulators.mod:1
A cutoff, shifted Lennard-Jones nonbonded pair interaction.
Definition: LJPair.h:33
A Weeks-Chandler-Anderson (WCA) repulsive LJ interaction.
Definition: WcaPair.h:33