HanatoK NAMD_Wishlist issues

HanatoK / NAMD_Wishlist

NAMD Wishlist

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Revise the design of PDB::PDB

#19 HanatoK opened 2 years ago
0
Correctly support AMBER ff19SB

#18 HanatoK closed 1 year ago
0
Support Colvars by NAMD 3.0

#17 fhh2626 opened 2 years ago
2
Pair Interaction calculation of PDB with lone pairs.

#16 HanatoK opened 3 years ago
3
Implement soft-core potential in the electrostatic interactions

#15 HanatoK opened 4 years ago
0
Dump structure, velocities and other information about the system in crashing

#14 HanatoK opened 4 years ago
0
Calculate lattice inside bonded kernels for NPT

#13 HanatoK closed 2 years ago
1
Support single/hybrid topology FEP on CUDA

#12 HanatoK opened 4 years ago
0
QM/MM via the C library interface of xtb

#11 HanatoK opened 4 years ago
2
Support AMOEBA force field

#10 HanatoK opened 4 years ago
0
Support CHARMM drude force field on GPU

#9 HanatoK opened 4 years ago
1
Support four-site water model models on GPU-resident code

#8 HanatoK opened 4 years ago
0
Compute collective variables and on-the-fly biasing methods on GPU

#7 HanatoK opened 4 years ago
6
Document all options in SimParameters

#6 HanatoK opened 4 years ago
0
Aggregate simulation examples in tutorials as test cases

#5 HanatoK opened 4 years ago
0
Merge the PACE CG code into latest NAMD

#4 HanatoK opened 4 years ago
0
Implement tabulated potential on GPU

#3 HanatoK opened 4 years ago
0
Implement aMD/GaMD on GPU

#2 HanatoK opened 4 years ago
0
Initialized all uninitialized member variables in class constructors

#1 HanatoK opened 4 years ago
0