plumed2
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plumed
Development version of plumed 2
MetaD.cpp is the longest source file we have, furthermore partially duplicated (for good reasons) in PBMetaD.cpp, I think we should find a way of building a basic class on top...
This is something we discussed long ago at the first developer meeting, I add it here even if I think the priority is presently low. We could add the possibility...
Hello Giovanni, I have a question about calling plumed_cmd(plumedmain,"update",NULL) when restarting a simulation. I only provide positions and velocities to ESPResSo++ to restart a simulation. The initial force needs to...
This is something [proposed on the mailing list](https://groups.google.com/d/msgid/plumed-users/CAHv45qP9XywjaQXOqw3jQmCXfmzFNYx1NcmVEzsFoYGdkXdv-A%40mail.gmail.com?utm_medium=email&utm_source=footer). It's not so difficult to implement. Having the possibility to bias it would give a way to avoid interactions with periodic images...
We could consider passing velocities as well. We must make sure there are no effects related to different integrator algorithms used in different codes. Combined with #345, this might allow...
We might consider allowing PLUMED to reset the positions stored in the MD code. Notice that: - The MD code should be made aware of the change, so as to...
We should setup a Benchmark suite with meaningful examples in order to track down where performances are not optimal. We already discussed this issue here #241 #145 #28 This is...
I would like to do the two following things: - include hrex support in gmx2016 patch - add support for generic exchange pattern
@plumed/all @sreisser reported some problems reading PDBs with --mf_pdb: - CRYST with sides 1/1/1 and angles 90/90/90 is read as is. That is, the parser does not know that all...