chuantian

TandemAICA

Pinned Repositories

AdvLigPrep
Parmed based python program for preparing TI parm7
Language:Python00
ambermini
A stripped-down set of just antechamber, sqm, and tleap.
Language:C00
D3R-GC4
data from D3R Grand Challenge 4 2018
00
fep-benchmark
Benchmark set for relative free energy calculations.
00
ff19SB_201907
Language:nesC10
ff19SB_201907-1
Language:nesC00
force_field
Language:Python00
Lib-INVENT
Language:Jupyter Notebook00
molecool
Language:Python00
timemachine
Differentiate all the things!
Language:Python10

chuantian's Repositories

chuantian/ff19SB_201907
Language:nesC10
chuantian/timemachine
Differentiate all the things!
Language:Python10
chuantian/AdvLigPrep
Parmed based python program for preparing TI parm7
Language:Python00
chuantian/ambermini
A stripped-down set of just antechamber, sqm, and tleap.
Language:C00
chuantian/D3R-GC4
data from D3R Grand Challenge 4 2018
00
chuantian/fep-benchmark
Benchmark set for relative free energy calculations.
00
chuantian/ff19SB_201907-1
Language:nesC00
chuantian/force_field
Language:Python00
chuantian/Lib-INVENT
Language:Jupyter Notebook00
chuantian/molecool
Language:Python00
chuantian/openforcefields
Force fields produced by the Open Force Field Initiative
chuantian/ParmEd
Parameter/topology editor and molecular simulator
Language:Python1 0
chuantian/perses_jacs_systems
Prepared JACS systems for use with Perses and anything OpenMM
Language:Shell1 0
chuantian/RAGTAG
Genetic algorithm to optimize torsion parameters for multiple dihedrals for MD simulations
Language:Cuda1 0