Using molfile plugin from VMD to read trajectories in plumed driver

plumed / plumed2

Development version of plumed 2

https://www.plumed.org

GNU Lesser General Public License v3.0

345 stars 278 forks source link

Using molfile plugin from VMD to read trajectories in plumed driver #27

Closed GiovanniBussi closed 10 years ago

GiovanniBussi commented 10 years ago

@davidebr started working on this and pushed a branch with a tentative implementation (see 1e857ce31c).

GiovanniBussi commented 10 years ago

I brought forward this branch (molfile_plugin) merging v2.0 (it required to fix a conflict) and fixing some issue with non orthorombic cell. I think there are still a few things to be double checked (it seems there is allocated memory which is never deallocated), but we should be able to finalize it for v2.1. Once merged, and once autoconf (#46) VMD plugins should be found automatically.

GiovanniBussi commented 10 years ago

Hi all, I think this branch is ready to be merged. I will merge it directly to master - I think it is too intrusive to be merged in v2.0 - and close this issue. Unfortunately, it still requires vmd plugin to be compiled independently (it does not work with out-of-the-box vmd distribution). We might decide to fix this later. I will open a new issue so that we do not forget.