29e4ebe

add RESP charges

XiaojuanHu Sep 4, 2018

c7a0cef

enable optimize parameters step by step and loop it over

XiaojuanHu Sep 4, 2018

b496349

tune improper torsional parameters

XiaojuanHu Oct 25, 2018

da8d248

small change to solve the conflict between the optimization of fudge …

XiaojuanHu Oct 25, 2018

67436bf

ffaffurr combine with OpenMM

XiaojuanHu Feb 25, 2019

a713b43

initial commit

XiaojuanHu Feb 25, 2019

1a775b8

new example

XiaojuanHu Feb 25, 2019

fe6b77e

new sample

XiaojuanHu Feb 25, 2019

4eae530

new sample

XiaojuanHu Feb 25, 2019

a5bed08

deleted

XiaojuanHu Feb 25, 2019

5bc6764

deleted

XiaojuanHu Feb 25, 2019

3fe9ed1

deleted pics

XiaojuanHu Feb 25, 2019

441789f

for OPLS-AA FF in openMM

XiaojuanHu Apr 10, 2019

93e8314

parameter file of OPLS-AA

XiaojuanHu Apr 10, 2019

7414f7f

correct the energy computing after including charge transfer

XiaojuanHu Jun 3, 2019

c030d40

get charge transfer parameters with PSO

XiaojuanHu Jun 4, 2019

44dfdf2

implement polarization energy

XiaojuanHu Aug 15, 2019

63f06de

enable the adjusting of scale factor of cutoff distance in Epol

XiaojuanHu Aug 21, 2019

c03d31f

write R0eff to parameters file

XiaojuanHu Aug 23, 2019

c93a4f6

reduce I/O operations

XiaojuanHu Nov 11, 2019

0c234f2

output objectives of each pso iteration

XiaojuanHu Nov 12, 2019

e3f1ca5

add the choice of fitting CT params to charge distribution

XiaojuanHu Dec 13, 2019

4493090

enable user-defined starting points of PSO

XiaojuanHu Dec 13, 2019

f1a29ad

enable user-defined starting points of PSO

XiaojuanHu Dec 13, 2019

2b2adce

fit charge transfer parameters to ESP with PSO or Lasso

XiaojuanHu Feb 12, 2020

f9e2e87

Add objective function interaction energy, not well organized

XiaojuanHu Sep 24, 2020

225924f

add NBFixPair

XiaojuanHu Feb 11, 2021

d9b9c4f

add NBFixPair

XiaojuanHu Feb 11, 2021

8cd94b7

add Boltzmann weighted fitting

XiaojuanHu Mar 6, 2021

083f5e3

debug addPartical

XiaojuanHu Mar 30, 2021

d0ec372

typo

XiaojuanHu May 3, 2022

7944111

update examples

XiaojuanHu May 3, 2022

2b08c7b

add OPLS-AA.xml to examples

XiaojuanHu May 4, 2022

d1ce7de

clarify input

XiaojuanHu May 4, 2022

0212ae4

updated README

XiaojuanHu May 11, 2022

cb6dcab

move description of keywords from ffaffurr.input to README.

XiaojuanHu May 11, 2022

56b29f2

format

XiaojuanHu May 11, 2022

7cf2157

format

XiaojuanHu May 11, 2022

081850d

format

XiaojuanHu May 11, 2022

547b464

format

XiaojuanHu May 11, 2022

163d3c8

format

XiaojuanHu May 11, 2022

7c7fa00

format

XiaojuanHu May 11, 2022

e8181cc

Update required packages

XiaojuanHu May 13, 2022

9149ffe

Update usage example

XiaojuanHu May 13, 2022

022a7dd

Update README.md

XiaojuanHu May 13, 2022

720a861

Update the openmm versio from 7.5.1 to 7.7.0. This is to fix the issu…

XiaojuanHu May 13, 2022

d97cfbe

Update README.md

XiaojuanHu May 13, 2022

548f286

Merge pull request #2 from XiaojuanHu/update-readme

XiaojuanHu May 13, 2022

687467c

remove unnecessary files to fix issue #3

XiaojuanHu May 13, 2022

51dfad3

Modify README.md

XiaojuanHu May 16, 2022

47df988

Merge pull request #4 from XiaojuanHu/openmm-version

XiaojuanHu May 17, 2022

024edb5

Modify README.md

XiaojuanHu May 17, 2022

12430e1

Merge pull request #5 from XiaojuanHu/remove-files

XiaojuanHu May 23, 2022

3c6ec7f

Modify README.md

XiaojuanHu May 23, 2022

6d1461f

Update README.md

XiaojuanHu May 23, 2022

9bfc091

Merge pull request #9 from XiaojuanHu/modify-README5

XiaojuanHu May 23, 2022

ee7a748

fit CT parameters to interaction energy

XiaojuanHu Jul 24, 2022

3f420e6

Merge pull request #10 from XiaojuanHu/interaction_energy

XiaojuanHu Jul 24, 2022

cd0a613

fit LJ parameters between specific residues

XiaojuanHu Aug 1, 2022

0d64b60

Merge pull request #11 from XiaojuanHu/tune_specific_LJ

XiaojuanHu Aug 1, 2022