search

openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
55 stars 23 forks source link

Issue with reading ALPHABETA input and other multicolvar module objects #14

Closed Tenchberry closed 3 years ago

Tenchberry commented 6 years ago

I have successfully installed the plugin, although when running my script for metadynamics using any of the multicolvar to develop a collective variable for biasing, I receive this error on reading atoms:- The example below is for the ALPHABETA object.

PLUMED: Action ALPHABETA PLUMED: with label @1 PLUMED: ERROR in input to action ALPHABETA with label @1 : No atoms have been read in PLUMED:

I do not receive this kind of error when running using with other MD engines/packages patched to PLUMED, and using the same input files. Is there a specific problem with my build for the plugin or OpenMM in this respect? My build was made rather recently, if this provides some insight.

peastman commented 6 years ago

I'm not sure what that error means. It's coming from Plumed, not OpenMM. I did find a forum thread where someone was getting a similar error message: https://groups.google.com/forum/#!topic/plumed-users/zE2aPPOVkPU. In that case, the problem was an error in their Plumed script. Does the explanation there help?

raimis commented 3 years ago

I agree with @peastman, this looks like a PLUMED issue rather than OpenMM-PLUMED. If it is still problem, it should be reported at https://github.com/plumed/plumed2