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The unit of true forces in .npy file

Status: Open.

#74 In torchmd/torchmd;

· SoumyaCYZ opened on Feb 4, 2025

NPT ensemble in TorchMD

Status: Open.

#70 In torchmd/torchmd;

· zhenyucityu opened on Sep 22, 2024

Would wrap during MD make the result unreasonable?

Status: Open.

#69 In torchmd/torchmd;

· marvcks opened on Aug 21, 2024

Multiscale modeling and high time scale MD simulation using TorchMD

Status: Open.

#66 In torchmd/torchmd;

· ARKAtheVLOGGER opened on Mar 13, 2024

Error while running train.py

Status: Open.

#62 In torchmd/torchmd;

· dondavidsb opened on Dec 19, 2023

Error in tutorial.ipynb "x0" must only have one dimension

Status: Open.

#55 In torchmd/torchmd;

· P3drilloUGR opened on Sep 22, 2023

Adding a new force-field

Status: Open.

#54 In torchmd/torchmd;

· knc6 opened on Jul 26, 2023

How to use torchMD to simulate multiple proteins with NNP model

Status: Open.

#44 In torchmd/torchmd;

· daniel1991zy opened on Jun 5, 2023

Cutoff evaluated for bonds

Status: Open.

#39 In torchmd/torchmd;

· y1zhou opened on Apr 18, 2023

basic setup issues

Status: Open.

#38 In torchmd/torchmd;

· BenCowen opened on Apr 5, 2023