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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4450 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-06 14:48:13 +00:00
parent 1468451f26
commit 970d6053a0
3 changed files with 12 additions and 4 deletions
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7
src/update.cpp
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@ -104,6 +104,7 @@ void Update::set_units(const char *style)
force->boltz = 1.0;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0;
force->qqr2e = 1.0;
force->qe2f = 1.0;
@ -116,6 +117,7 @@ void Update::set_units(const char *style)
force->boltz = 0.0019872067;
force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->mv2d = 1.0 / 0.602214179;
force->nktv2p = 68568.415;
force->qqr2e = 332.06371;
force->qe2f = 23.060549;
@ -127,7 +129,8 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"metal") == 0) {
force->boltz = 8.617343e-5;
force->mvv2e = 1.0364269e-4;
force->ftm2v = 1 / 1.0364269e-4;
force->ftm2v = 1.0 / 1.0364269e-4;
force->mv2d = 1.0 / 0.602214179;
force->nktv2p = 1.6021765e6;
force->qqr2e = 14.399645;
force->qe2f = 1.0;
@ -140,6 +143,7 @@ void Update::set_units(const char *style)
force->boltz = 1.3806504e-23;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0;
force->qqr2e = 8.9876e9;
force->qe2f = 1.0;
@ -152,6 +156,7 @@ void Update::set_units(const char *style)
force->boltz = 1.3806504e-16;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0;
force->qqr2e = 1.0;
force->qe2f = 1.0;