PDB to psf (basic question) - CHARMM forums
Apr 24, 2006 · CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions PDB to psf (basic question)
stack overflow when using DIAG (vibran) - CHARMM forums
Feb 20, 2024 · CHARMM Development Project Forums User Discussion & Questions Minimization, Normal modes, Monte Carlo,... stack overflow when using DIAG (vibran)
Infinte ELEC energy of Drude simulation - CHARMM forums
CHARMM Development Project Forums User Discussion & Questions Energy terms, Constraints, Restraints, and Solvation Infinte ELEC energy of Drude simulation
openmm protein water centering problem - CHARMM forums
I found that OpenMM in CHARMM seems to shift the Cartesian coordinates such that the minimum corner of the unit cell is at the origin, instead of the origin being the center.
New EXT Format for Coor files - CHARMM forums
Dec 1, 2008 · CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions New EXT Format for Coor files
FF parameters for N,N-Dimethylanilines - CHARMM forums
Feb 19, 2024 · In the same vein, interactions with methyl carbon atoms are often somewhat underestimated in our CHARMM additive force fields. And interactions that are closer to the atoms …
generating parameters for pyruvate - CHARMM forums
Feb 20, 2024 · CHARMM Development Project Forums User Discussion & Questions Parameter Set Discussion generating parameters for pyruvate
Charmm installation on CRAY XE6 - CHARMM forums
CHARMM Development Project Forums User Discussion & Questions Installation and Testing Charmm installation on CRAY XE6
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Number of energy calls per dynamic step - CHARMM forums
Mar 27, 2012 · You should know if you run CHARMM in parallel (ie using mpirun or mpiexec or something similar) or not (just like: charmm -i test.inp). CHARMM also tells you in the header how …