Metropolis Monte Carlo Search 1 answer 1 follower Follow Answer Flag Karol M. Langner almost 3 years ago

periodicity of a torsion bond 0 answers 1 follower Follow Answer Flag Noel O'Boyle almost 3 years ago

unknown SMARTS strings Solution 1 answer 1 follower Follow Answer Flag Noel O'Boyle almost 3 years ago

determine whether aliphatic or aromatic 2 answers 2 followers Follow Answer Flag Noel O'Boyle almost 3 years ago

quick SMARTS question smarts Solution 1 answer 1 follower Follow Answer Flag Mikhail Rybalkin almost 3 years ago

AMBER torsion multiple params. 0 answers 1 follower Follow Answer Flag Noel O'Boyle almost 3 years ago

how does CDK calculate formal charge? cdk charge 1 answer 3 followers Follow Answer Flag Egon Willighagen almost 3 years ago

Torsions in GAFF force field 1 answer 1 follower Follow Answer Flag Mark J. Williamson almost 3 years ago

Understanding the GAFF Force Field forcefield openbabel 0 answers 1 follower Follow Answer Flag Eric Jang almost 3 years ago

TINKER error calculating energy of small .xyz file (Amber99) 0 answers 1 follower Follow Answer Flag Eric Jang almost 3 years ago

which force field to use in docking 1 answer 1 follower Follow Answer Flag Vladimir Chupakhin almost 3 years ago

docking: difference between energy minimization & conformational search? docking energy geometry minimization Solution 1 answer 1 follower Follow Answer Flag Eric Jang almost 3 years ago

Geometry Optimization in the CDK? cdk geometry minimization Solution 1 answer 1 follower Follow Answer Flag Eric Jang about 3 years ago

Difference between energy for geometry optimization vs ligand binding affinity? energy geometry optimization 1 answer 1 follower Follow Answer Flag Egon Willighagen about 3 years ago

why don't MOL files start with minimized structure to begin with? energy minimization mol conjugate gradient steepest descent Solution 1 answer 2 followers Follow Answer Flag Eric Jang about 3 years ago

Question about geometry optimization geometry optimization docking virtual screening flexible Solution 1 answer 1 follower Follow Answer Flag Noel O'Boyle about 3 years ago