ywangd mspms2 issues - Githubissues

ywangd / mspms2

Automatically exported from code.google.com/p/mspms2

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Consolidate header files

#48 GoogleCodeExporter opened 9 years ago
0
Modify random number function

#47 GoogleCodeExporter opened 9 years ago
0
Add sanity check for vacancy in the molecule list

#46 GoogleCodeExporter closed 9 years ago
1
Set iPhysicalMoleIDFromMetaIDinSpecie properly

#45 GoogleCodeExporter closed 9 years ago
1
Add bond2mole, angle2mole, dih2mole, imp2mole, nbp2mole for checking molecular vacancy

#44 GoogleCodeExporter opened 9 years ago
1
Add cut energy?

#43 GoogleCodeExporter closed 9 years ago
1
Add Feyman-Hibbs potential for PI approximation

#42 GoogleCodeExporter opened 9 years ago
0
Add option for using different inter-molecular potential models

#41 GoogleCodeExporter opened 9 years ago
2
Add molecular information at the start of of the trajectory file

#40 GoogleCodeExporter opened 9 years ago
2
Use Function pointer to avoid switch/case

#39 GoogleCodeExporter opened 9 years ago
0
Eliminate all "Magic numbers" in the code

#38 GoogleCodeExporter opened 9 years ago
0
Initialize mole_status for all molecules

#37 GoogleCodeExporter closed 9 years ago
1
Change the format of cfg.mspms to contain information for only the sample molecules

#36 GoogleCodeExporter closed 9 years ago
1
Add mole_last_atom_idx and similar variables for searching atoms of a molecule

#35 GoogleCodeExporter closed 9 years ago
1
Add Sample molecule variables and definitions

#34 GoogleCodeExporter closed 9 years ago
3
Add an option variable for LJ long range correction

#33 GoogleCodeExporter opened 9 years ago
2
Move the readin for electrostatic interaction data section out of readins()

#32 GoogleCodeExporter closed 9 years ago
1
Add a function to validate the input data

#31 GoogleCodeExporter opened 9 years ago
2
Create funcs.h file to organize the headers for functions

#30 GoogleCodeExporter closed 9 years ago
1
Add parameter readin section for improper dihedral

#29 GoogleCodeExporter closed 9 years ago
1
Readin MDNVT, MDNPT data section only when the simulation type is MD

#28 GoogleCodeExporter closed 9 years ago
1
Time the duration of the program execution by using time related functions.

#27 GoogleCodeExporter closed 9 years ago
1
isChargeOn and electype can be combined as one variable

#26 GoogleCodeExporter opened 9 years ago
1
isSFon and sf_type can be combined as a single variable

#25 GoogleCodeExporter closed 9 years ago
1
Change erfrc() and rafrc() related functions for accepting parameters for pair calculations

#24 GoogleCodeExporter closed 9 years ago
3
Document the source code using doxygen format

#23 GoogleCodeExporter opened 9 years ago
0
ndih_per_mole readin incorrectly

#22 GoogleCodeExporter closed 9 years ago
1
Improve and change the data organization of molecule/atom(/specie)

#21 GoogleCodeExporter closed 9 years ago
4
Echo more input data information

#20 GoogleCodeExporter closed 9 years ago
1
How to determine when averages are needed?

#19 GoogleCodeExporter closed 9 years ago
1
Migrate the project to eclipse

#18 GoogleCodeExporter closed 9 years ago
1
Create separate function for MD simulation

#17 GoogleCodeExporter closed 9 years ago
1
Find a way to sync the Google Code downloads with local files

#16 GoogleCodeExporter closed 9 years ago
1
Add the code for the pre- and post-process programs into the project

#15 GoogleCodeExporter closed 9 years ago
1
Make the program compilable and runable on Windows system

#14 GoogleCodeExporter closed 9 years ago
1
Compile the FORTRAN 90 code to a static library file

#13 GoogleCodeExporter closed 9 years ago
2
Move the check of ensemble type out of the simulation step loop

#12 GoogleCodeExporter closed 9 years ago
1
Add Hybrid Monte Carlo Simulation

#11 GoogleCodeExporter opened 9 years ago
5
Add MC simulation ability to the program

#10 GoogleCodeExporter opened 9 years ago
0
Add Neighbour list

#9 GoogleCodeExporter opened 9 years ago
0
Add semi-grand ensemble (μ1,N2,P,T) simulation

#8 GoogleCodeExporter opened 9 years ago
0
Add grand-canonical ensemble (muVT) simulation

#7 GoogleCodeExporter opened 9 years ago
0
Add force feild type parameters for inter-atom interaction

#6 GoogleCodeExporter opened 9 years ago
1
Convert the FORTRAN 90 code to C language

#5 GoogleCodeExporter opened 9 years ago
0
Change the text graph for mspms2

#4 GoogleCodeExporter closed 9 years ago
1
Make the program more structurelized

#3 GoogleCodeExporter opened 9 years ago
2
Manipulate Makefile

#2 GoogleCodeExporter closed 9 years ago
2
Move the input data for NVT to a separate section

#1 GoogleCodeExporter closed 9 years ago
3