Commit ec09c1e4 authored by Michael Sherman's avatar Michael Sherman
Browse files

small improvement from workshop dry run

parent a9947670
...@@ -38,7 +38,7 @@ void simulateArgon() ...@@ -38,7 +38,7 @@ void simulateArgon()
std::vector<OpenMM::Vec3> initPosInNm(3); std::vector<OpenMM::Vec3> initPosInNm(3);
for (int a = 0; a < 3; ++a) for (int a = 0; a < 3; ++a)
{ {
initPosInNm[a] = OpenMM::Vec3(a/2.,0,0); // location, nm initPosInNm[a] = OpenMM::Vec3(0.5*a,0,0); // location, nm
system.addParticle(39.95); // mass of Ar, grams per mole system.addParticle(39.95); // mass of Ar, grams per mole
......
...@@ -41,7 +41,7 @@ void simulateArgon() ...@@ -41,7 +41,7 @@ void simulateArgon()
initPosInNm = OpenMM_Vec3Array_create(3); initPosInNm = OpenMM_Vec3Array_create(3);
for (a = 0; a < 3; ++a) for (a = 0; a < 3; ++a)
{ {
const double posNm[3] = {a/2., 0, 0}; /*location, nm*/ const double posNm[3] = {0.5*a, 0, 0}; /*location, nm*/
OpenMM_Vec3Array_set(initPosInNm, a, posNm); OpenMM_Vec3Array_set(initPosInNm, a, posNm);
OpenMM_System_addParticle(system, 39.95); /*mass of Ar, grams/mole*/ OpenMM_System_addParticle(system, 39.95); /*mass of Ar, grams/mole*/
......
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