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scripts to help with LIE calculaitons

#22

· JordiVillaFreixa opened

on Jun 6, 2025

Issue with High Bond and Angle Energies Leading to NaN Coordinates When Using CHARMM22 Force Field

#21

· AuroraHuangyj opened

on Mar 6, 2025

Question about <code>number of paths</code> parameter in Q's forcefield.prm definition

#20

· David-Araripe opened

on Jun 24, 2024

strange behavior of LRF

#19

· JordiVillaFreixa opened

on Feb 6, 2024

Maybe a change in the default Coulomb constant could be good.

#14

· esguerra opened

on Mar 28, 2018

New release?

#13

· acmnpv opened

on Feb 5, 2018

Qdyn6 doesn't fail on NaN

#7

· mpurg opened

on Jan 11, 2018

qprep charge groups ambivalent indexing shows no error

#5

· dblahanelson opened

on Nov 28, 2017

Q6 needs intel/impi instructions

#4

· dblahanelson opened

on Nov 21, 2017

Mpi crushed in Q6 intel- Rackham cluster

#2

· klaudia-dais opened

on Oct 25, 2017

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