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Undated units conversion factors.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@262 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi
2007-01-30 17:20:42 +00:00
parent a58dbcaa94
commit 973c87562b
3 changed files with 25 additions and 12 deletions
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29
src/update.cpp
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@ -92,6 +92,11 @@ void Update::init()
void Update::set_units(char *style)
{
// physical constants from:
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
// using thermochemical calorie = 4.184 J
if (strcmp(style,"lj") == 0) {
force->boltz = 1.0;
force->mvv2e = 1.0;
@ -101,23 +106,23 @@ void Update::set_units(char *style)
force->qe2f = 1.0;
dt = 0.005;
neighbor->skin = 0.3;
} else if (strcmp(style,"real") == 0) {
force->boltz = 0.001987191;
force->mvv2e = 48.88821 * 48.88821;
force->ftm2v = 1.0 / 48.88821 / 48.88821;
force->nktv2p = 68589.796;
force->qqr2e = 332.0636;
force->qe2f = 23.0602;
force->boltz = 0.0019872067;
force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->nktv2p = 68568.415;
force->qqr2e = 332.06371;
force->qe2f = 23.060549;
dt = 1.0;
neighbor->skin = 2.0;
} else if (strcmp(style,"metal") == 0) {
force->boltz = 8.617e-5;
force->mvv2e = 1.0365e-4;
force->ftm2v = 1 / 1.0365e-4;
force->nktv2p = 1.602e6;
force->qqr2e = 14.40659;
force->boltz = 8.617343e-5;
force->mvv2e = 1.0364269e-4;
force->ftm2v = 1 / 1.0364269e-4;
force->nktv2p = 1.6021765e6;
force->qqr2e = 14.399645;
force->qe2f = 1.0;
dt = 0.001;
neighbor->skin = 2.0;