So in the example I posted, openMM would use Langevin Dynamics and minimize until the default values for minimizeEnergy() are reached? Or does it ignore the Langevin integrator and use a default energy minimization algorithm? I might "just" have a problem with the terminology... I cannot find online...

I have recently switched to openMM coming from GROMACS for simulations of proteins and ligands in explicit solvent . In GROMACS, energy minimization, equilibration and production parameters are stored and read in ".mdp"-files, for example: Energy minimization: ; LINES STARTING WITH ';' ARE COMMENTS ...

Thanks for this, now the package is loading properly. I am now trying to figure out how to properly create a forcefield object for my new molecule and store it as sdf or xml. It appears I am using the SMIRNOFFTemplateGenerator wrong, or simply use the wrong name for the forcefield I want (amber ff14...

Thank you, Peter, for catching the embarrassing typos! Installation of the openmmforcefields package has now been successfull, but my python script still fails with the same error: python ThDP_creation.py Traceback (most recent call last): File "ThDP_creation.py", line 2, in <module> from openforcef...

Dear OpenMM team, I am a first time user of openMM, trying to use the "small residue template generator", as described in section "3.6.3.1. Small molecule residue template generators" of the tutorial here: http://docs.openmm.org/latest/userguide/application.html#small-molecule-residue-template-gener...