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GAFF/UFF or similar energy minimization #10

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ctk3b opened this issue Jun 5, 2014 · 0 comments
Closed

GAFF/UFF or similar energy minimization #10

ctk3b opened this issue Jun 5, 2014 · 0 comments
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0.7

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ctk3b commented Jun 5, 2014

Might be achievable via OpenBabel/pybel.

Alternative are hooking up with HOOMD, OpenMM or LAMMPS built as a library (requires quite a bit of set up on the user's end - might be interesting to see if it's possible to get LAMMPS as a library working with conda...)
@ctk3b ctk3b added this to the beta-0.1 milestone Aug 21, 2014
@ctk3b ctk3b removed the Forcefield label Jun 8, 2015
@ctk3b ctk3b modified the milestones: 0.6, 0.7 Sep 23, 2016
@ctk3b ctk3b mentioned this issue Sep 30, 2016
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@ctk3b ctk3b modified the milestone: 0.7 Feb 14, 2017
@summeraz summeraz self-assigned this Feb 21, 2017
@ctk3b ctk3b closed this as completed in 3da8614 Mar 10, 2017
umesh-timalsina referenced this issue in GOMC-WSU/MoSDeF-GOMC Mar 22, 2022
@ctk3b
Merge pull request #308 from summeraz/energy_minimize
c4495ce 
Energy minimization

Closes #10
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