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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4547 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-20 20:43:41 +00:00
parent 52070e6fce
commit 5450680d03
17 changed files with 277 additions and 76 deletions
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13
src/update.cpp
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@ -166,6 +166,19 @@ void Update::set_units(const char *style)
dt = 1.0e-8;
neighbor->skin = 0.1;
} else if (strcmp(style,"electron") == 0) {
force->boltz = 3.16679e-6;
force->mvv2e = 1.0;
force->ftm2v = 1 / 1.0327499;
force->mv2d = 1.0;
force->nktv2p = 2.9421e13;
force->qqr2e = 1.0;
force->qe2f = 1.0;
force->vxmu2f = 0.6241509647;
force->xxt2kmu = 1.0e-4;
dt = 0.001;
neighbor->skin = 2.0;
} else error->all("Illegal units command");
delete [] unit_style;