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deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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Fix some examples #130

Closed KuangYu closed 11 months ago

KuangYu commented 11 months ago
  1. Fix the following examples:
    • water_fullpol
    • sGNN
    • peg_slater_isa
    • fluctuated_leading_term_waterff
  2. Improve the way how map_atomtype is accessed in all ADMP generators
  3. Fix the bug when (aux==None and has_aux==True) in ADMPPmeForce
  4. Make the n_cycles accessible when steps_pol is not set