khavernathy mcmd issues

khavernathy / mcmd

Monte Carlo and Molecular Dynamics Simulation Package

GNU General Public License v3.0

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issues

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add common cations that bind to MOFs

#79 khavernathy closed 2 months ago
1
Feature to control max bondlength for specific atom names

#78 khavernathy opened 8 months ago
0
Error while running "bash compile.sh" in cygwin

#77 mitkumarpaul closed 7 months ago
2
astyle format cuda functions

#76 khavernathy closed 3 years ago
0
Clean and docs

#75 khavernathy closed 3 years ago
0
compilation error with gpu

#74 shabnam8920 closed 4 years ago
2
add impropers to default bond parameters detection

#73 khavernathy opened 5 years ago
2
lammps write bond/angle information

#72 khavernathy opened 5 years ago
1
make VACF calculator

#71 khavernathy closed 5 years ago
1
make option for individual function datafiles

#70 khavernathy opened 6 years ago
0
annealing for MD

#69 khavernathy closed 6 years ago
1
make output for user-selected pair energies

#68 khavernathy opened 6 years ago
0
long range polarization force

#67 khavernathy opened 6 years ago
0
thermostat for flexible/atomic/molecular MD modes

#66 khavernathy closed 5 years ago
1
box dynamics

#65 khavernathy opened 6 years ago
0
make element determination function more selective

#64 khavernathy opened 6 years ago
0
OpenMP for bonded energy/forces

#63 khavernathy opened 6 years ago
1
do ewald ES energy for periodic optimization, too

#62 khavernathy opened 6 years ago
0
add auto-parameters for optimization/flexible sim by the given structure

#61 khavernathy closed 6 years ago
1
MSD/diffusion calc

#60 khavernathy opened 6 years ago
2
add Si, Cd UFF4MOF params

#59 khavernathy opened 6 years ago
0
add surface dynamics (turn on pbc on one side)

#58 khavernathy opened 6 years ago
0
Element recognition

#57 loganritter closed 6 years ago
0
add Henry coefficient calculator to uVT sims

#56 khavernathy opened 6 years ago
0
read in elements with numerical labels dynamically

#55 khavernathy closed 6 years ago
1
make input arguments case insensitive

#54 khavernathy closed 6 years ago
1
add RK4 integration for MD

#53 khavernathy opened 6 years ago
1
clean unsigned int != int for gdb compilation.

#52 khavernathy opened 6 years ago
0
optimization mode

#51 khavernathy closed 6 years ago
4
some comments and planning

#50 LucianoLaratelli closed 6 years ago
0
make trajectory optional

#49 khavernathy closed 6 years ago
1
windows 7, 8, 10 installations

#48 khavernathy closed 6 years ago
3
Tang-Toennies forces on GPU

#47 khavernathy opened 6 years ago
1
Tang-Toennies iterative mixing rules

#46 khavernathy opened 6 years ago
0
add temporary CMakeLists.txt

#45 LucianoLaratelli closed 6 years ago
0
add exchange/swap movetype in MC

#44 khavernathy opened 6 years ago
0
select random molecule when frozens are input after movables in input .pdb

#43 khavernathy closed 6 years ago
1
apply Nose-Hoover thermostat even when init_vel=0

#42 khavernathy closed 6 years ago
1
Octane water mixing example

#41 SSchott closed 6 years ago
3
optimize GPU force; match GPU force w/CPU force in all cases

#40 khavernathy opened 6 years ago
1
mods to restart mode

#39 khavernathy opened 6 years ago
1
is nose-hoover thermostat good for NVT only?

#38 khavernathy closed 6 years ago
1
check for existence of input file (instead of just erroring in options.)

#37 khavernathy closed 6 years ago
1
check for error in prefactor 5 in polarization force

#36 khavernathy closed 6 years ago
1
rigid rotational contribution to temperature

#35 khavernathy opened 6 years ago
0
check for existence of input atoms file

#34 khavernathy closed 6 years ago
1
add MD observable calcs to averages function and stats variables

#33 khavernathy closed 5 years ago
0
nose-hoover thermostat

#32 khavernathy closed 6 years ago
1
refactor force computation for ES

#31 khavernathy opened 6 years ago
0
gpu k-space es

#30 khavernathy closed 7 years ago
1