Ana Silveira

Expanded ensemble

5

- Include the option weight_update to perform expanded ensemble simulations - minimum_visits and beta_factor are defined by the user - set histogram as the default for flatness criteria

Fail to find missing residues on PDB retrieved from OPM database

3

Hi, PDBFixer is not finding the missing residues in 3sy7.pdb as retrieved from the OPM database, while it did work for the 3sy7.pdb taken from the RCSB database. The SEQRES...

Question about vector<Vec3> in swig interface file

5

I am planning to write a new force that uses the RMSD between molecules and I will use the OpenMM RMSDForce as a base. The first thing I did was...