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Merge pull request #460 from andeplane/gcmc_fix

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Setting molecule COM to 0 after moving atoms
This commit is contained in:
sjplimp
2017-05-30 10:45:23 -06:00
committed by GitHub
parent 2225fce94e 67fced37c8
commit 32db4660bd
1 changed files with 3 additions and 0 deletions
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3
src/MC/fix_gcmc.cpp
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@ -595,6 +595,9 @@ void FixGCMC::init()
onemols[imol]->x[i][1] -= onemols[imol]->com[1];
onemols[imol]->x[i][2] -= onemols[imol]->com[2];
}
onemols[imol]->com[0] = 0;
onemols[imol]->com[1] = 0;
onemols[imol]->com[2] = 0;
} else gas_mass = atom->mass[ngcmc_type];