| 2020-01-12 |
mohammad-ghahremanpour | changes for fitting atmomic polarizability in tune_eem
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commit | commitdiff | tree |
| 2019-12-30 |
mohammad-ghahremanpour | small change
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commit | commitdiff | tree |
| 2019-12-26 |
mohammad-ghahremanpour | ACM-s and ACM-ps added
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commit | commitdiff | tree |
| 2019-12-26 |
mohammad-ghahremanpour | ACM-s and ACM-ps added
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commit | commitdiff | tree |
| 2019-12-24 |
mohammad-ghahremanpour | copyright date is updated
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commit | commitdiff | tree |
| 2019-12-12 |
mohammad-ghahremanpour | gentop files are updated
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commit | commitdiff | tree |
| 2019-11-29 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2019-11-29 |
mohammad-ghahremanpour | ACM_g-2019.dat and ACM_pg-2019.dat updated, atomtype...
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commit | commitdiff | tree |
| 2019-11-29 |
mohammad-ghahremanpour | ACM_g-2019.dat and ACM_pg-2019.dat updated, atomtype...
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commit | commitdiff | tree |
| 2019-11-12 |
mohammad-ghahremanpour | writing legends for param_conv.xvg and the name of...
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commit | commitdiff | tree |
| 2019-11-11 |
mohammad-ghahremanpour | calculating acceptance ratio for each parameter
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commit | commitdiff | tree |
| 2019-11-09 |
mohammad-ghahremanpour | ACM-pg-2019 and ACM-p-2019 updated after debugging...
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commit | commitdiff | tree |
| 2019-11-04 |
mohammad-ghahremanpour | Box-Constraint is fixed
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commit | commitdiff | tree |
| 2019-10-13 |
mohammad-ghahremanpour | refdata files added
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commit | commitdiff | tree |
| 2019-10-13 |
mohammad-ghahremanpour | ACM-g_2019 and ACM_pg-2019 updated and the tests updated...
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commit | commitdiff | tree |
| 2019-10-08 |
mohammad-ghahremanpour | some very old files removed from the repository
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | mp2csv changed to molprop_csv.cpp
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | mp2csv changed to molprop_csv.cpp
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | changing Alexandria program to Alexandria Chemistry...
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | some cleaning for tune_zeta
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | some cleaning in tune_eem
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | n4 and om types added to eemprop in ACM_g and ACM_pg...
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commit | commitdiff | tree |
| 2019-10-06 |
mohammad-ghahremanpour | broken tune_zeta came back
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commit | commitdiff | tree |
| 2019-09-20 |
mohammad-ghahremanpour | bug fixed in mymol.cpp to extract data
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commit | commitdiff | tree |
| 2019-09-12 |
mohammad-ghahremanpour | broadcast_eemprop is added to poldata.cpp for only...
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commit | commitdiff | tree |
| 2019-08-05 |
mohammad-ghahremanpour | unused varibale removed from UpdateIdef
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commit | commitdiff | tree |
| 2019-07-11 |
mohammad-ghahremanpour | some cleaning in tuning_utility
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commit | commitdiff | tree |
| 2019-07-11 |
mohammad-ghahremanpour | some cleaning in tuning_utility
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commit | commitdiff | tree |
| 2019-07-11 |
mohammad-ghahremanpour | some cleaning in tuning_utility
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commit | commitdiff | tree |
| 2019-07-10 |
mohammad-ghahremanpour | some debuging and cleaning for opt_elem and const_elem
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commit | commitdiff | tree |
| 2019-07-02 |
mohammad-ghahremanpour | om is added to forcefield.itp
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commit | commitdiff | tree |
| 2019-07-01 |
mohammad-ghahremanpour | printing molname in the Debug file in updatePlist if...
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commit | commitdiff | tree |
| 2019-07-01 |
mohammad-ghahremanpour | printing molname in the Debug file in updatePlist if...
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commit | commitdiff | tree |
| 2019-07-01 |
mohammad-ghahremanpour | some cleaning in GenerateToplogy
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commit | commitdiff | tree |
| 2019-06-27 |
mohammad-ghahremanpour | print more info in debug in updatePlist, mymol_low.cpp
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commit | commitdiff | tree |
| 2019-06-27 |
mohammad-ghahremanpour | print more info in debug in updatePlist, mymol_low.cpp
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commit | commitdiff | tree |
| 2019-06-20 |
mohammad-ghahremanpour | print bondorder in debug file in updatePlist
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commit | commitdiff | tree |
| 2019-06-19 |
mohammad-ghahremanpour | babel_io is adapted to the new changes in openbabel...
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commit | commitdiff | tree |
| 2019-06-14 |
mohammad-ghahremanpour | bastat
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commit | commitdiff | tree |
| 2019-06-14 |
mohammad-ghahremanpour | bastat
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commit | commitdiff | tree |
| 2019-06-13 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2019-06-13 |
mohammad-ghahremanpour | gentop.dat is updated in alexandria.ff
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commit | commitdiff | tree |
| 2019-06-13 |
mohammad-ghahremanpour | bond order stuff, tests
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commit | commitdiff | tree |
| 2019-06-12 |
mohammad-ghahremanpour | bond order is added to gentop.dat and the related ...
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commit | commitdiff | tree |
| 2019-06-11 |
mohammad-ghahremanpour | bastat
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commit | commitdiff | tree |
| 2019-06-11 |
mohammad-ghahremanpour | bastat
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commit | commitdiff | tree |
| 2019-06-11 |
mohammad-ghahremanpour | bastat
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commit | commitdiff | tree |
| 2019-06-10 |
mohammad-ghahremanpour | update
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commit | commitdiff | tree |
| 2019-04-29 |
mohammad-ghahremanpour | small update in desc of tune_pol
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commit | commitdiff | tree |
| 2019-04-29 |
mohammad-ghahremanpour | Alexandria Chemistry Toolkit
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commit | commitdiff | tree |
| 2019-04-03 |
mohammad-ghahremanpour | it is now optional to use the same zeta for core and...
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commit | commitdiff | tree |
| 2019-02-13 |
mohammad-ghahremanpour | writing eemprop latex table
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commit | commitdiff | tree |
| 2019-02-13 |
mohammad-ghahremanpour | writing eemprop latex table
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commit | commitdiff | tree |
| 2019-02-13 |
mohammad-ghahremanpour | NAN problem for zero dipoles solved
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commit | commitdiff | tree |
| 2019-01-24 |
mohammad-ghahremanpour | updates, qgen-acm
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commit | commitdiff | tree |
| 2019-01-18 |
mohammad-ghahremanpour | tune_eem
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commit | commitdiff | tree |
| 2019-01-16 |
mohammad-ghahremanpour | tune_eem
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commit | commitdiff | tree |
| 2019-01-15 |
mohammad-ghahremanpour | coulombTest
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commit | commitdiff | tree |
| 2019-01-15 |
mohammad-ghahremanpour | limiting search for zeta to integers for AXs and AXps
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commit | commitdiff | tree |
| 2019-01-14 |
mohammad-ghahremanpour | coulombintegralstest.cpp
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commit | commitdiff | tree |
| 2019-01-02 |
mohammad-ghahremanpour | Copyright (C) 2014-2018 updated to Copyright (C) 2014...
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commit | commitdiff | tree |
| 2018-12-21 |
mohammad-ghahremanpour | gentop.dat is updated
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commit | commitdiff | tree |
| 2018-12-19 |
mohammad-ghahremanpour | printing charge correlation per zeta type
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commit | commitdiff | tree |
| 2018-12-19 |
mohammad-ghahremanpour | printing charge correlation per zeta type
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commit | commitdiff | tree |
| 2018-12-19 |
mohammad-ghahremanpour | printing charge correlation per zeta type
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commit | commitdiff | tree |
| 2018-12-14 |
mohammad-ghahremanpour | alexandria gentop now accepts user defined filename...
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commit | commitdiff | tree |
| 2018-12-14 |
mohammad-ghahremanpour | mymol
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commit | commitdiff | tree |
| 2018-11-22 |
mohammad-ghahremanpour | updates tunining-utility
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commit | commitdiff | tree |
| 2018-11-20 |
mohammad-ghahremanpour | updates in tuen_eem to make an option to only optimize...
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commit | commitdiff | tree |
| 2018-11-20 |
mohammad-ghahremanpour | updates to start tune_eem with ACM as qgen and then...
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commit | commitdiff | tree |
| 2018-11-15 |
mohammad-ghahremanpour | tune_eem updated
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commit | commitdiff | tree |
| 2018-11-15 |
mohammad-ghahremanpour | tuning_utility updated again
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commit | commitdiff | tree |
| 2018-11-14 |
mohammad-ghahremanpour | tuning_utility updated
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commit | commitdiff | tree |
| 2018-11-05 |
mohammad-ghahremanpour | updates, some cleaning up, EEM replced by ACM in tune_eem...
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commit | commitdiff | tree |
| 2018-11-05 |
mohammad-ghahremanpour | tune_eem, Penalty function
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commit | commitdiff | tree |
| 2018-11-03 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-11-02 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-11-02 |
mohammad-ghahremanpour | updates, tuninin_utility and some stuff for having...
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commit | commitdiff | tree |
| 2018-10-30 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-10-22 |
mohammad-ghahremanpour | updates for tune_eem
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commit | commitdiff | tree |
| 2018-10-17 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-10-16 |
mohammad-ghahremanpour | isolating readBabel by try and catch
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commit | commitdiff | tree |
| 2018-10-15 |
mohammad-ghahremanpour | two new command options added to gentop: qtot and plotESP
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | tests for using ACM to generate charges from both Log...
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | tests for using ACM to generate charges from both Log...
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | tests for using ACM to generate charges from both Log...
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | tests for using ACM to generate charges from both Log...
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | eqgEEM is replaced by eqgACM and EEM replaced by ACM
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commit | commitdiff | tree |
| 2018-10-12 |
mohammad-ghahremanpour | Alexandria reads pdb files using open babel
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commit | commitdiff | tree |
| 2018-10-11 |
mohammad-ghahremanpour | qgen_eem, tune_eem debugged
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commit | commitdiff | tree |
| 2018-10-08 |
mohammad-ghahremanpour | problems with myforce_ and CalcPolarizability debugged
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commit | commitdiff | tree |
| 2018-10-08 |
mohammad-ghahremanpour | the new adaptaions to gromacs code is debugged and...
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commit | commitdiff | tree |
| 2018-09-28 |
mohammad-ghahremanpour | alexandria-tests
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commit | commitdiff | tree |
| 2018-09-28 |
mohammad-ghahremanpour | updates gauss_io.cpp ff
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commit | commitdiff | tree |
| 2018-09-24 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-09-21 |
mohammad-ghahremanpour | updates
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commit | commitdiff | tree |
| 2018-09-07 |
mohammad-ghahremanpour | cleaning and commenting
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commit | commitdiff | tree |
| 2018-09-07 |
mohammad-ghahremanpour | updates, tune_eem, fit zeta
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commit | commitdiff | tree |
| 2018-09-04 |
mohammad-ghahremanpour | updates, tune_eem
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commit | commitdiff | tree |
| 2018-09-04 |
mohammad-ghahremanpour | updates, tune_eem
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commit | commitdiff | tree |
