Comments (1)
Nevermind. I think I solved this using the cray compiler wrappers. Did I mention that I hate cray? grr
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Related Issues (20)
- Residues template for lipids HOT 6
- xml force field for coarse-grained protein HOT 7
- Adaptive step size Verlet and Langevin integrators HOT 3
- Continue OpenMM simulation without checkpoint/XML HOT 6
- AmberPrmtopFile problem with DCDReporter HOT 2
- Minor API improvements HOT 2
- Multithreading on different platforms HOT 3
- NaN errors and thermostat issues when running on multiple GPUs HOT 6
- Use LF-Middle for LangevinIntegrator
- Failed tests HOT 4
- Box size bug HOT 3
- End-to-end distance between atoms? HOT 2
- Applying different drag coefficients to different particles HOT 6
- Deform simulations settings HOT 1
- Inclusion of a Drude polarizable DFHR system in the benchmark pipeline HOT 2
- Switching fn used for LRC of custom NB force different than used for energy HOT 2
- Overflow errors with random seeds HOT 5
- Specifying parameters per pair of particles in CustomNonbondForce HOT 1
- Implementation of Configurational-Bias Monte Carlo HOT 1
- Large time taken to initialize `OpenMM::Context` HOT 20
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