diff --git a/stacks/pinot-noir/definitions_acc_cuda.yaml b/stacks/pinot-noir/definitions_acc_cuda.yaml
index 23cc17db419c6f645317c1d6efe2d175e0967c8c..026bd3fb0f7f9b23ff24c0fbb6617a4c8394a4b2 100644
--- a/stacks/pinot-noir/definitions_acc_cuda.yaml
+++ b/stacks/pinot-noir/definitions_acc_cuda.yaml
@@ -4,6 +4,7 @@ definitions:
   - cuda_serial_codes:
       - cuda
       - cudnn
+      - namd@3.0.1 ^fftw ~mpi
       - nccl
 
   - cuda_mpi_codes:
diff --git a/stacks/pinot-noir/packages_acc_cuda.yaml b/stacks/pinot-noir/packages_acc_cuda.yaml
index 8bb04980cbd6b3ba1e8a18b2791832c7aee3c209..f4eccc4f58d3513614e39f544fcff836ce49268e 100644
--- a/stacks/pinot-noir/packages_acc_cuda.yaml
+++ b/stacks/pinot-noir/packages_acc_cuda.yaml
@@ -16,6 +16,9 @@ packages:
   amber:
     require: ['+nccl']
 
+  charmpp:
+    require: ['+smp', '~cuda']
+
   cuda:
     prefer:
     - spec: "^gcc-runtime@{gcc_version} target={target}"
@@ -45,6 +48,9 @@ packages:
   libxc:
     require: ['+cuda', 'cuda_arch={cuda_arch}']
 
+  namd:
+    require: ['+cuda', '+single_node_gpu', 'cuda_arch={cuda_arch}']
+
   nvshmem:
     require:
     - spec: '+cuda cuda_arch={cuda_arch} +nccl +ucx +mpi'