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7d838f00b7
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add likely installation dir for MPICH2 to %PATH
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2013-07-28 23:18:32 +02:00 |
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60e58c44cf
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Merge remote branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.txt
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2013-07-26 13:15:49 +02:00 |
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6cc90ecca2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10391 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-25 23:51:47 +00:00 |
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d348e525e8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10378 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-25 22:59:29 +00:00 |
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fadc25d704
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-25 21:54:22 +00:00 |
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9f07d255bf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10358 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-25 21:53:48 +00:00 |
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4746837b5e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10317 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-24 13:58:40 +00:00 |
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f6484736ec
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Merge remote branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.txt
src/input.cpp
tools/msi2lmp/test/reference/crambin-class1.data~lammps-ro_master~2
tools/msi2lmp/test/reference/nylon-class1.data~lammps-ro_master~2
tools/restart2data.cpp
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2013-07-24 13:33:50 +02:00 |
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fd39535f88
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10288 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-23 15:16:03 +00:00 |
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1d95bd961d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-23 15:14:02 +00:00 |
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8f9c6b5a02
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-23 15:13:44 +00:00 |
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bec0c049d8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10276 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-22 22:49:34 +00:00 |
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268c782771
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10275 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-22 22:49:21 +00:00 |
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9034be4e5e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10274 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-07-22 22:49:16 +00:00 |
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619c914ee5
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adjust for change in charmm dihedral style restart format
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2013-07-22 11:04:10 +02:00 |
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f20a308839
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enable deltarpm metadata generation in repository
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2013-07-20 13:50:04 +02:00 |
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1c5f43a1f2
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next attempt to fix the deltarpm generation
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2013-07-19 19:53:12 +02:00 |
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b4239022c5
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add support for building deltarpms
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2013-07-19 17:19:45 +02:00 |
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e8f6cfdc1a
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update readme
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2013-07-18 22:16:01 +02:00 |
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8e67773427
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add contributed test for triclinic and clayff
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2013-07-18 22:12:17 +02:00 |
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ff0f7a0659
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store mass and charge in double variables to reduce truncation errors
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2013-07-18 21:56:51 +02:00 |
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2e202dc7bf
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write out coordinates with correct image flags.
various cleanups. bugfixes. support shifting the system.
prepare for supporting OPLS-AA cleanly.
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2013-07-18 21:31:26 +02:00 |
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1ce7d8240b
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handle the case that there may be nothing to symlink to for the "latest" entry
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2013-07-13 13:47:12 +02:00 |
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56f37f2641
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use margin and padding style properties instead of page breaks for formatting
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2013-07-13 13:46:46 +02:00 |
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fbbb5498e3
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Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps-icms
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2013-07-13 13:45:30 +02:00 |
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6c44d993b7
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apply inexact floating point comparison where needed and lower threshold
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2013-07-13 13:44:35 +02:00 |
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a2b86fa7de
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port fix to overzealous deleting bug from rpm sync script
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2013-07-12 18:58:07 +02:00 |
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19d2d19f27
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add name and crank version
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2013-07-12 18:18:45 +02:00 |
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445566acb1
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add name/email
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2013-07-12 18:14:01 +02:00 |
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31c545fc4f
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remove old references and add input files
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2013-07-12 17:52:31 +02:00 |
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eda8e60d15
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remove c++ style comments. do not recenter for non-periodic, add a buffer.
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2013-07-12 17:49:46 +02:00 |
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2c0fe147e5
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finish conversion of original reference inputs to new scheme
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2013-07-12 17:49:02 +02:00 |
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50902731f2
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fix some bug in data file validator
- tag and molecule id were swapped
- negative image flags were not correctly parsed
- negative bond/angle/dihedral/improper types were not recognized
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2013-07-12 17:32:20 +02:00 |
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7872de697b
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added nylon and crambin examples with support for regtester
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2013-07-12 17:31:10 +02:00 |
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fd864ba269
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small tweak, test for multi-molecule
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2013-07-12 16:09:48 +02:00 |
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47fd071935
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new test added naphthalene
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2013-07-12 16:09:19 +02:00 |
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1af8f60a42
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make script less verbose, but make verbosity easily configurable
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2013-07-12 15:18:31 +02:00 |
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8521abad58
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update class2 reference output for ethane after bugfix
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2013-07-12 15:18:06 +02:00 |
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23f84861a1
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minor formatting improvement
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2013-07-12 15:17:22 +02:00 |
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024a29e6ed
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add set of benzene molecule tests
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2013-07-12 15:08:06 +02:00 |
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6ceff875f4
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replace needless use of fprintf with fputs
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2013-07-12 14:58:58 +02:00 |
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d16f8fd229
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made the code for writing dihedrals coeffs more readable.
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2013-07-12 14:54:57 +02:00 |
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f19c7987ee
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we need to output cvff style imporpers for class1 not harmonic
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2013-07-12 14:29:48 +02:00 |
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12c77237fb
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update reference data after implementing write_data into class2 impropers
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2013-07-12 13:44:37 +02:00 |
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185666821f
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include ethane test for class 1 force field
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2013-07-12 11:35:00 +02:00 |
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0cbd052c81
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support more types of comparison.
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2013-07-12 11:34:40 +02:00 |
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a520446090
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update reference data for shifted boxes
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2013-07-12 09:29:45 +02:00 |
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454636a783
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add support for dihedrals and impropers and more class2 coeff sections
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2013-07-12 09:28:57 +02:00 |
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245f3d4a1e
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update readme
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2013-07-12 08:32:32 +02:00 |
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4f7adaca2c
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add flag to make recentering optional
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2013-07-12 07:33:22 +02:00 |
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