Time series of Avg dist of Phos&Center of micelle - CHARMM forums
CHARMM Development Project Forums User Discussion & Questions Molecular Dynamics Time series of Avg dist of Phos&Center of micelle
run-cpt-octa set up error - CHARMM forums
Dec 1, 2006 · CHARMM> Calc 8 = @YSIZ * 1.5 Parameter: YSIZ -> "50" Evaluating: 50*1.5 Parameter: 8 <- "75" CHARMM> Calc 9 = @ZSIZ * 1.5 Parameter: ZSIZ -> "50" Evaluating: 50*1.5 Parameter: 9 …
Does the free charmm version runs in parallel - CHARMM forums
Standard parallel CHARMM works fine for systems with explicit solvent, and was used as a reference when developing the newer DOMDEC engine. However, I do not make much use of implicit solvent …
UBB.threads Message - CHARMM forums
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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)
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.
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
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 …
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)
equilibration with constant pressure / temperature - CHARMM forums
Nov 22, 2004 · I am trying to simulate a micelle containing 64 peptides, where each peptide contains 10 amino acid residues. The system also contains 64 chloride anions. I am using implicit solvent …