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disallow MC moves with fix rigid and fix shake active. update examples and add shake example

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Axel Kohlmeyer
2017-07-10 17:19:37 -04:00
parent 4339379948
commit 92395e9bb4
11 changed files with 968 additions and 250 deletions
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src/MC/fix_gcmc.cpp
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@ -188,6 +188,10 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Cannot use fix gcmc shake and not molecule");
if (rigidflag && shakeflag)
error->all(FLERR,"Cannot use fix gcmc rigid and shake");
if (rigidflag && (nmcmoves > 0))
error->all(FLERR,"Cannot use fix gcmc rigid with MC moves");
if (shakeflag && (nmcmoves > 0))
error->all(FLERR,"Cannot use fix gcmc shake with MC moves");
// setup of coords and imageflags array