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Diffusion lammps (master) Graph

lammps/tools/msi2lmp/src
master

History Graph

CommitAuthorDetailsCommitted
3ce3bfea5ecdAxel Kohlmeyer
bugfix for triclinic cells 
Mar 7 2014
bf7d7bbbbdb5Axel Kohlmeyer
add comments indicating the atom type/name string to the output 
Oct 26 2013
db31687e64abAxel Kohlmeyer
update version number in written data file 
Oct 8 2013
05dd9fe9fb5dAxel Kohlmeyer
msi2lmp bugfix and cleanup 
Oct 8 2013
60ac646a0ce3Axel Kohlmeyer
rename $BIOSYM_LIBRARY to $MSI2LMP_LIBRARY and biosym_frc_files for frc_files 
Aug 2 2013
dbae00bfce44Axel Kohlmeyer
import and adapt changes from jeff greathouse to support opls-aa 
Aug 2 2013
ff0f7a0659b7Axel Kohlmeyer
store mass and charge in double variables to reduce truncation errors 
Jul 18 2013
2e202dc7bfdfAxel Kohlmeyer
write out coordinates with correct image flags. various cleanups. bugfixes. 
Jul 18 2013
eda8e60d1540Axel Kohlmeyer
remove c++ style comments. do not recenter for non-periodic, add a buffer. 
Jul 12 2013
23f84861a11cAxel Kohlmeyer
minor formatting improvement 
Jul 12 2013
6ceff875f44fAxel Kohlmeyer
replace needless use of fprintf with fputs 
Jul 12 2013
d16f8fd229f7Axel Kohlmeyer
made the code for writing dihedrals coeffs more readable. 
Jul 12 2013
f19c7987eeefAxel Kohlmeyer
we need to output cvff style imporpers for class1 not harmonic 
Jul 12 2013
4f7adaca2cf1Axel Kohlmeyer
add flag to make recentering optional 
Jul 12 2013
0db8b7e21633Axel Kohlmeyer
clean up box handling by using a separate storage for LAMMPS data shift box to… 
Jul 12 2013
1adad55790f7Axel Kohlmeyer
fix longstanding improper/OOP bug in msi2lmp 
Jul 11 2013
4d937a0e319aAxel Kohlmeyer
remove support for older versions of LAMMPS 
Jul 10 2013
331054d64fdaAxel Kohlmeyer
correct output for harmonic impropers in class1 force fields 
Jul 1 2013
922ef0ebc0c9Axel Kohlmeyer
revert last change and document the OOB situation. 
Jul 1 2013
70211f4d5363Axel Kohlmeyer
fix clang issue differently (untested) 
Jul 1 2013
66f8daa0c9bbAxel Kohlmeyer
silence warnings detected by clang 
Jul 1 2013
9f2c78ee3e97Axel Kohlmeyer
untabify and remove excess whitespace 
Jul 1 2013
56fac61e2012Axel Kohlmeyer
format cleanup and windows bugfix 
Jul 1 2013
753f665e40f2Axel Kohlmeyer
turn missing force field parameters into errors and implement command line flag… 
Jul 1 2013
805b2ac0b0b6Axel Kohlmeyer
massive cleanup of msi2lmp and improved windows port 
Jun 30 2013
5ff33e434b1bAxel Kohlmeyer
fix compilation error and prototype error with msi2lmp 
Jun 30 2013
311d2b0a0c89sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8514 f3b2605a-c512-4ea7… 
Jul 30 2012
1ab03c7ee003sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7… 
Sep 23 2011
458150a9fe81sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6249 f3b2605a-c512-4ea7… 
May 30 2011
670000000751sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1559 f3b2605a-c512-4ea7… 
Mar 1 2008
36268e98147asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@905 f3b2605a-c512-4ea7… 
Sep 27 2007
60c7f745b9b7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7… 
Sep 27 2006
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